N4-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 518558
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(Nc1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C15H24N8O/c1-10(14-22-18-9-23(14)7-8-24-2)19-13-11-3-5-17-6-4-12(11)20-15(16)21-13/h9-10,17H,3-8H2,1-2H3,(H3,16,19,20,21)
• InChIKey: YUULOUXWPLDMJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.806097
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -4.3004675
• LogD (pH = 7.4): -2.8277311
• Log P: -0.6522642
• 摩尔折射率: 96.1555 cm^3
• 极化性: 34.21288 Å^3
• 极化表面积: 115.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.53
• LOG S: -1.47
• 极化表面积: 115.8 Å^2
• 可自由旋转的化学键: 6