N,N,6,8-tetramethyl-2-[2-(pyridin-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 755445
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(c2c(nc(c1)c1cnc(nc1)c1ncccc1)c(cc(c2)C)C)C(=O)N(C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cnc(nc1)c1ccccn1)C(=O)N(C)C
• InChI: InChI=1S/C23H21N5O/c1-14-9-15(2)21-17(10-14)18(23(29)28(3)4)11-20(27-21)16-12-25-22(26-13-16)19-7-5-6-8-24-19/h5-13H,1-4H3
• InChIKey: QPGHQJNRVYYELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,6,8-tetramethyl-2-[2-(pyridin-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,6,8-tetramethyl-2-[2-(pyridin-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N,N,6,8-tetramethyl-2-(2-pyridin-2-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): 3.9980605
• LogD (pH = 7.4): 3.9981506
• Log P: 3.9981518
• 摩尔折射率: 123.2442 cm^3
• 极化性: 45.62765 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: 2.52
• LOG S: -4.14
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3