N,7,8-trimethyl-N-[1-(pyridin-2-yl)propan-2-yl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 857240
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: c1(C(=O)N(C(Cc2ncccc2)C)C)c2c(nc(c1)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: CC(N(C(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1)C)Cc1ccccn1
• InChI: InChI=1S/C25H25N5O/c1-16-8-9-21-22(25(31)30(4)17(2)11-20-7-5-6-10-28-20)12-23(29-24(21)18(16)3)19-13-26-15-27-14-19/h5-10,12-15,17H,11H2,1-4H3
• InChIKey: WISQVLOIYMINSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7,8-trimethyl-N-[1-(pyridin-2-yl)propan-2-yl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N,7,8-trimethyl-N-[1-(pyridin-2-yl)propan-2-yl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N,7,8-trimethyl-N-(1-methyl-2-pyridin-2-ylethyl)-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7638252
• LogD (pH = 7.4): 3.806586
• Log P: 3.8071613
• 摩尔折射率: 121.4137 cm^3
• 极化性: 48.599426 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.02
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5