N,N,8-trimethyl-2-[2-(morpholin-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 731718
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)N1CCOCC1)c(ccc2)C
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C21H23N5O2/c1-14-5-4-6-16-17(20(27)25(2)3)11-18(24-19(14)16)15-12-22-21(23-13-15)26-7-9-28-10-8-26/h4-6,11-13H,7-10H2,1-3H3
• InChIKey: BGZVXOKTKMLJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,8-trimethyl-2-[2-(morpholin-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,8-trimethyl-2-[2-(morpholin-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N,N,8-trimethyl-2-(2-morpholin-4-ylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6198926
• LogD (pH = 7.4): 2.6202052
• Log P: 2.620209
• 摩尔折射率: 108.7699 cm^3
• 极化性: 42.868977 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.4
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3