2-(2-aminopyrimidin-5-yl)-8-methyl-N-[1-(pyridin-4-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 847337
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: n1c2c(c(C(=O)NC(c3ccncc3)CC)cc1c1cnc(nc1)N)cccc2C
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)N
• InChI: InChI=1S/C23H22N6O/c1-3-19(15-7-9-25-10-8-15)29-22(30)18-11-20(16-12-26-23(24)27-13-16)28-21-14(2)5-4-6-17(18)21/h4-13,19H,3H2,1-2H3,(H,29,30)(H2,24,26,27)
• InChIKey: LOTSKUCOJNDEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-8-methyl-N-[1-(pyridin-4-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-8-methyl-N-[1-(pyridin-4-yl)propyl]quinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-8-methyl-N-(1-pyridin-4-ylpropyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.35759
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0149975
• LogD (pH = 7.4): 3.1223567
• Log P: 3.1239617
• 摩尔折射率: 116.469 cm^3
• 极化性: 46.09993 Å^3
• 极化表面积: 106.68 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: 2
• Log P: 3.08
• LOG S: -3.44
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 5