4-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 793753
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CCCNCC1
• Canonical SMILES: COCCNc1nc2CCNCCc2c(n1)N1CCNCCC1
• InChI: InChI=1S/C16H28N6O/c1-23-12-9-19-16-20-14-4-7-18-6-3-13(14)15(21-16)22-10-2-5-17-8-11-22/h17-18H,2-12H2,1H3,(H,19,20,21)
• InChIKey: QJOFJUAAWFYBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 15.519475
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -6.3660884
• LogD (pH = 7.4): -4.0191116
• Log P: 0.29757884
• 摩尔折射率: 95.0033 cm^3
• 极化性: 35.047504 Å^3
• 极化表面积: 74.34 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: 3
• Log P: -0.83
• LOG S: 0.18
• 极化表面积: 74.34 Å^2
• 可自由旋转的化学键: 5