N4-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 556230
• Molecular Formular: C17H21N9
• Molecular Mass: 351.40894
• Monoisotopic Mass: 351.19199172
• SMILES: n1c(c2c(nc1N)CCN(c1nccnc1)CC2)NCc1cn(nc1)C
• Canonical SMILES: Nc1nc(NCc2cnn(c2)C)c2c(n1)CCN(CC2)c1nccnc1
• InChI: InChI=1S/C17H21N9/c1-25-11-12(9-22-25)8-21-16-13-2-6-26(15-10-19-4-5-20-15)7-3-14(13)23-17(18)24-16/h4-5,9-11H,2-3,6-8H2,1H3,(H3,18,21,23,24)
• InChIKey: YKTGWKCJAFJGIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrazin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-pyrazin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.58326
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.1515996
• LogD (pH = 7.4): 0.17567183
• Log P: 0.46916714
• Molar Refractivity: 113.9197 cm^3
• Polarizability: 36.267876 Å^3
• Polar Surface Area: 110.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.68
• LOG S: -2.34
• Polar Surface Area: 110.67 Å^2
• Rotatable Bonds: 4