2-(2-aminopyrimidin-5-yl)-N-ethyl-8-methyl-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 334242
• 分子式: C24H24N6O
• 平均质量: 412.48696
• 单一同位素质量: 412.20115942
• SMILES: c1(C(=O)N(CCc2ncccc2)CC)c2c(nc(c1)c1cnc(nc1)N)c(ccc2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)N)CCc1ccccn1
• InChI: InChI=1S/C24H24N6O/c1-3-30(12-10-18-8-4-5-11-26-18)23(31)20-13-21(17-14-27-24(25)28-15-17)29-22-16(2)7-6-9-19(20)22/h4-9,11,13-15H,3,10,12H2,1-2H3,(H2,25,27,28)
• InChIKey: CTIKGYMUCJCMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-N-ethyl-8-methyl-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-N-ethyl-8-methyl-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-N-ethyl-8-methyl-N-(2-pyridin-2-ylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.308306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0391014
• LogD (pH = 7.4): 3.0832388
• Log P: 3.083833
• 摩尔折射率: 121.3487 cm^3
• 极化性: 47.949017 Å^3
• 极化表面积: 97.89 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.84
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 6