N-methyl-4-(pyrrolidine-1-carbonyl)-N-(quinolin-5-ylmethyl)pyridin-2-amine

• ChemBase编号: 793634
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(N1CCCC1)c1cc(N(Cc2c3c(nccc3)ccc2)C)ncc1
• Canonical SMILES: CN(c1nccc(c1)C(=O)N1CCCC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H22N4O/c1-24(15-17-6-4-8-19-18(17)7-5-10-22-19)20-14-16(9-11-23-20)21(26)25-12-2-3-13-25/h4-11,14H,2-3,12-13,15H2,1H3
• InChIKey: KHNYZVDWYSXCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(pyrrolidine-1-carbonyl)-N-(quinolin-5-ylmethyl)pyridin-2-amine
• IUPAC传统名: N-methyl-4-(pyrrolidine-1-carbonyl)-N-(quinolin-5-ylmethyl)pyridin-2-amine
• 别名: N-methyl-4-(1-pyrrolidinylcarbonyl)-N-(5-quinolinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9713159
• LogD (pH = 7.4): 3.0430245
• Log P: 3.0439925
• 摩尔折射率: 103.5899 cm^3
• 极化性: 39.947826 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.56
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4