2-[methyl(pyridin-4-ylmethyl)amino]-N-(quinolin-2-ylmethyl)acetamide

• ChemBase编号: 852034
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c2c(ccc1CNC(=O)CN(Cc1ccncc1)C)cccc2
• Canonical SMILES: CN(Cc1ccncc1)CC(=O)NCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H20N4O/c1-23(13-15-8-10-20-11-9-15)14-19(24)21-12-17-7-6-16-4-2-3-5-18(16)22-17/h2-11H,12-14H2,1H3,(H,21,24)
• InChIKey: BTZQTMZZFHWHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-N-(quinolin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-N-(quinolin-2-ylmethyl)acetamide
• 别名: N~2~-methyl-N~2~-(pyridin-4-ylmethyl)-N~1~-(quinolin-2-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.760106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22685865
• LogD (pH = 7.4): 1.4569026
• Log P: 1.5552865
• 摩尔折射率: 93.259 cm^3
• 极化性: 37.613102 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.53
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6