2-[(2-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 564573
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C16H20N8O/c1-10-8-14(25)22-16(20-10)19-7-6-18-15-17-5-4-13(21-15)12-9-24(3)23-11(12)2/h4-5,8-9H,6-7H2,1-3H3,(H,17,18,21)(H2,19,20,22,25)
• InChIKey: OVELBYIEMWOREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[(2-{[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)amino]-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-[(2-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]amino}ethyl)amino]-6-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101947
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.29543647
• LogD (pH = 7.4): 0.30843484
• Log P: 0.31629986
• Molar Refractivity: 107.8944 cm^3
• Polarizability: 35.967567 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.6
• LOG S: -2.19
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 6