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

• ChemBase ID: 451453
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cnc(nc2O)c2cccnc2)CC1
• InChI: InChI=1S/C20H22N6O2/c1-13-8-14(2)26(25-13)12-20(5-6-20)11-23-18(27)16-10-22-17(24-19(16)28)15-4-3-7-21-9-15/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,23,27)(H,22,24,28)
• InChIKey: JNDLTPONBPDDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751592
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2770996
• LogD (pH = 7.4): 2.2877767
• Log P: 2.2881057
• Molar Refractivity: 126.8021 cm^3
• Polarizability: 39.78565 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.76
• LOG S: -3.46
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6