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

• ChemBase编号: 518183
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC(N1CCCC1)c1occc1
• Canonical SMILES: Nc1nc(NCC(c2ccco2)N2CCCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H26N6O/c19-18-22-14-6-8-20-7-5-13(14)17(23-18)21-12-15(16-4-3-11-25-16)24-9-1-2-10-24/h3-4,11,15,20H,1-2,5-10,12H2,(H3,19,21,22,23)
• InChIKey: HRWRTLIZQGVVNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.598454
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.246342
• LogD (pH = 7.4): -1.9925915
• Log P: 1.1524819
• 摩尔折射率: 100.8446 cm^3
• 极化性: 37.127895 Å^3
• 极化表面积: 92.24 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: 1.37
• LOG S: -1.86
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 5