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

• ChemBase编号: 711019
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCOc1c2ncccc2ccc1
• Canonical SMILES: Nc1nc(NCCOc2cccc3c2nccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H22N6O/c20-19-24-15-7-10-21-9-6-14(15)18(25-19)23-11-12-26-16-5-1-3-13-4-2-8-22-17(13)16/h1-5,8,21H,6-7,9-12H2,(H3,20,23,24,25)
• InChIKey: CNYMJCWRMHFDCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.598019
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.0076053
• LogD (pH = 7.4): -0.49393892
• Log P: 1.6852574
• 摩尔折射率: 103.0843 cm^3
• 极化性: 39.396736 Å^3
• 极化表面积: 97.98 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: 1.67
• LOG S: -2.17
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 5