4-amino-N-methyl-N-(quinolin-5-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 760496
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: C(=O)(c1cc(N)ccn1)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: Nc1ccnc(c1)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C17H16N4O/c1-21(17(22)16-10-13(18)7-9-20-16)11-12-4-2-6-15-14(12)5-3-8-19-15/h2-10H,11H2,1H3,(H2,18,20)
• InChIKey: BMHJMUOENGGEGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-methyl-N-(quinolin-5-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-amino-N-methyl-N-(quinolin-5-ylmethyl)pyridine-2-carboxamide
• 别名: 4-amino-N-methyl-N-(quinolin-5-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3813097
• LogD (pH = 7.4): 1.4910666
• Log P: 1.492618
• 摩尔折射率: 85.6352 cm^3
• 极化性: 33.30553 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.22
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3