N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 351896
• Molecular Formular: C18H22N8O2
• Molecular Mass: 382.41968
• Monoisotopic Mass: 382.18657198
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cnc(nc2O)Cn2cncn2)CC1
• InChI: InChI=1S/C18H22N8O2/c1-12-5-13(2)26(24-12)9-18(3-4-18)8-21-16(27)14-6-20-15(23-17(14)28)7-25-11-19-10-22-25/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,21,27)(H,20,23,28)
• InChIKey: CICWWCKQCPFKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.780208
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.9463609
• LogD (pH = 7.4): 0.94938284
• Log P: 0.94959974
• Molar Refractivity: 125.7487 cm^3
• Polarizability: 37.76939 Å^3
• Polar Surface Area: 123.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.02
• LOG S: -3.31
• Polar Surface Area: 123.64 Å^2
• Rotatable Bonds: 7