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

• ChemBase编号: 773820
• 分子式: C17H26N8
• 平均质量: 342.44194
• 单一同位素质量: 342.22804287
• SMILES: c1(n(cnn1)C1CCCC1)C(Nc1nc(nc2c1CCNCC2)N)C
• Canonical SMILES: Nc1nc(NC(c2nncn2C2CCCC2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H26N8/c1-11(16-24-20-10-25(16)12-4-2-3-5-12)21-15-13-6-8-19-9-7-14(13)22-17(18)23-15/h10-12,19H,2-9H2,1H3,(H3,18,21,22,23)
• InChIKey: QJQHQTVWEBQVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(4-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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: 16.805687
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.8987868
• LogD (pH = 7.4): -1.4260536
• Log P: 0.7494132
• 摩尔折射率: 101.5252 cm^3
• 极化性: 36.44522 Å^3
• 极化表面积: 106.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.96
• LOG S: -1.51
• 极化表面积: 106.57 Å^2
• 可自由旋转的化学键: 4