N,N,3,6-tetramethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 396973
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1cnc(nc1)c1cnccc1)C)C(=O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N(C)C)c(c(n2)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C23H21N5O/c1-14-7-8-19-18(10-14)20(23(29)28(3)4)15(2)21(27-19)17-12-25-22(26-13-17)16-6-5-9-24-11-16/h5-13H,1-4H3
• InChIKey: RITUJXSKRDXDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,3,6-tetramethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,3,6-tetramethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N,N,3,6-tetramethyl-2-(2-pyridin-3-ylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6023264
• LogD (pH = 7.4): 3.6109278
• Log P: 3.6110387
• 摩尔折射率: 123.6162 cm^3
• 极化性: 45.619343 Å^3
• 极化表面积: 71.87 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: 2.01
• LOG S: -3.71
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3