N,2,8-trimethyl-N-[1-(pyrimidin-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 862216
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N(C(c1ncncc1)C)C
• Canonical SMILES: Cc1cc(C(=O)N(C(c2ccncn2)C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H20N4O/c1-12-6-5-7-15-16(10-13(2)22-18(12)15)19(24)23(4)14(3)17-8-9-20-11-21-17/h5-11,14H,1-4H3
• InChIKey: DJMLHWZBOHVYGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,8-trimethyl-N-[1-(pyrimidin-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,8-trimethyl-N-[1-(pyrimidin-4-yl)ethyl]quinoline-4-carboxamide
• 别名: N,2,8-trimethyl-N-(1-pyrimidin-4-ylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5210845
• LogD (pH = 7.4): 2.5248353
• Log P: 2.5248833
• 摩尔折射率: 93.7324 cm^3
• 极化性: 36.646255 Å^3
• 极化表面积: 58.98 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: 1.93
• LOG S: -3.19
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3