8-methyl-N-[1-(6-methylpyridin-3-yl)ethyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 765101
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: n1c2c(c(C(=O)NC(c3cnc(cc3)C)C)cc1c1cncnc1)cccc2C
• Canonical SMILES: Cc1ccc(cn1)C(NC(=O)c1cc(nc2c1cccc2C)c1cncnc1)C
• InChI: InChI=1S/C23H21N5O/c1-14-5-4-6-19-20(9-21(28-22(14)19)18-10-24-13-25-11-18)23(29)27-16(3)17-8-7-15(2)26-12-17/h4-13,16H,1-3H3,(H,27,29)
• InChIKey: BVMFORNTVGJNKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[1-(6-methylpyridin-3-yl)ethyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: 8-methyl-N-[1-(6-methylpyridin-3-yl)ethyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: 8-methyl-N-[1-(6-methylpyridin-3-yl)ethyl]-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.390629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6043816
• LogD (pH = 7.4): 2.8778977
• Log P: 2.8829494
• 摩尔折射率: 111.8901 cm^3
• 极化性: 44.906307 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.29
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4