N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(2-methylpyridin-4-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 560172
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c2nc3c(c(C(=O)N(Cc4cc(ncc4)C)C)c2)cccc3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(Cc1ccnc(c1)C)C
• InChI: InChI=1S/C22H21N5O/c1-15-10-16(8-9-23-15)13-26(2)22(28)19-11-21(17-12-24-27(3)14-17)25-20-7-5-4-6-18(19)20/h4-12,14H,13H2,1-3H3
• InChIKey: RVJQYEXPNFPSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(2-methylpyridin-4-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N-methyl-2-(1-methylpyrazol-4-yl)-N-[(2-methylpyridin-4-yl)methyl]quinoline-4-carboxamide
• 别名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(2-methylpyridin-4-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1268172
• LogD (pH = 7.4): 2.519302
• Log P: 2.5279994
• 摩尔折射率: 119.5659 cm^3
• 极化性: 43.494713 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.72
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4