6-cyano-N-methyl-N-(quinolin-5-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 721208
• 分子式: C18H14N4O
• 平均质量: 302.32996
• 单一同位素质量: 302.11676109
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C18H14N4O/c1-22(18(23)13-7-8-15(10-19)21-11-13)12-14-4-2-6-17-16(14)5-3-9-20-17/h2-9,11H,12H2,1H3
• InChIKey: FARCCPZWSVPDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-methyl-N-(quinolin-5-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-methyl-N-(quinolin-5-ylmethyl)pyridine-3-carboxamide
• 别名: 6-cyano-N-methyl-N-(5-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1595562
• LogD (pH = 7.4): 2.1774073
• Log P: 2.1776402
• 摩尔折射率: 86.6564 cm^3
• 极化性: 33.998756 Å^3
• 极化表面积: 69.88 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.45
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3