N2-cyclopropyl-N4-[(1-methyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 780994
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: n1c(nc2c(c1NCc1cn(nc1)C)CCNCC2)NC1CC1
• Canonical SMILES: Cn1ncc(c1)CNc1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C16H23N7/c1-23-10-11(9-19-23)8-18-15-13-4-6-17-7-5-14(13)21-16(22-15)20-12-2-3-12/h9-10,12,17H,2-8H2,1H3,(H2,18,20,21,22)
• InChIKey: IPNPQLMAUXHSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopropyl-N4-[(1-methyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-cyclopropyl-N4-[(1-methylpyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-cyclopropyl-N~4~-[(1-methyl-1H-pyrazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.079695
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7385056
• LogD (pH = 7.4): -1.3665148
• Log P: 0.80315495
• 摩尔折射率: 104.8314 cm^3
• 极化性: 33.62545 Å^3
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.97
• LOG S: -0.96
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 5