N4-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 847800
• 分子式: C14H24N6O2S
• 平均质量: 340.44436
• 单一同位素质量: 340.16814504
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1nc(nc2c1CCNCC2)N
• Canonical SMILES: Nc1nc(NCCS(=O)(=O)N2CCCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C14H24N6O2S/c15-14-18-12-4-6-16-5-3-11(12)13(19-14)17-7-10-23(21,22)20-8-1-2-9-20/h16H,1-10H2,(H3,15,17,18,19)
• InChIKey: ISCPGCFFIBWRKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.599335
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.515697
• LogD (pH = 7.4): -2.9975438
• Log P: -0.8178825
• 摩尔折射率: 92.1669 cm^3
• 极化性: 34.515945 Å^3
• 极化表面积: 113.24 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: 0.29
• LOG S: -2.23
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4