N4-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 332675
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(c2c(nc1N)CCN(CC1COCC1)CC2)NCc1cn(nc1)C
• Canonical SMILES: Nc1nc(NCc2cnn(c2)C)c2c(n1)CCN(CC2)CC1CCOC1
• InChI: InChI=1S/C18H27N7O/c1-24-10-14(9-21-24)8-20-17-15-2-5-25(11-13-4-7-26-12-13)6-3-16(15)22-18(19)23-17/h9-10,13H,2-8,11-12H2,1H3,(H3,19,20,22,23)
• InChIKey: VXEBGROPXZVBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(1-methylpyrazol-4-yl)methyl]-7-(oxolan-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-(tetrahydrofuran-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.587381
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.174417
• LogD (pH = 7.4): -1.274676
• Log P: 0.43770915
• 摩尔折射率: 116.0152 cm^3
• 极化性: 38.01088 Å^3
• 极化表面积: 94.12 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: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.29
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5