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

• ChemBase编号: 725879
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)NC(c1cn(nc1)C)CC
• Canonical SMILES: COCCNc1nc2CCNCCc2c(n1)NC(c1cnn(c1)C)CC
• InChI: InChI=1S/C18H29N7O/c1-4-15(13-11-21-25(2)12-13)22-17-14-5-7-19-8-6-16(14)23-18(24-17)20-9-10-26-3/h11-12,15,19H,4-10H2,1-3H3,(H2,20,22,23,24)
• InChIKey: UQDKQMKYECIJNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.530659
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.3046873
• LogD (pH = 7.4): -0.93916327
• Log P: 1.2297124
• 摩尔折射率: 117.6065 cm^3
• 极化性: 38.732395 Å^3
• 极化表面积: 88.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.45
• LOG S: -1.74
• 极化表面积: 88.92 Å^2
• 可自由旋转的化学键: 8