2-{[4-(4-methylphenyl)-5-(quinolin-3-yl)pyrimidin-2-yl]amino}acetamide

• ChemBase编号: 419397
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c1(c(nc(nc1)NCC(=O)N)c1ccc(cc1)C)c1cc2c(nc1)cccc2
• Canonical SMILES: NC(=O)CNc1ncc(c(n1)c1ccc(cc1)C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H19N5O/c1-14-6-8-15(9-7-14)21-18(12-25-22(27-21)26-13-20(23)28)17-10-16-4-2-3-5-19(16)24-11-17/h2-12H,13H2,1H3,(H2,23,28)(H,25,26,27)
• InChIKey: CYMQGRMRDAPHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-methylphenyl)-5-(quinolin-3-yl)pyrimidin-2-yl]amino}acetamide
• IUPAC传统名: 2-{[4-(4-methylphenyl)-5-(quinolin-3-yl)pyrimidin-2-yl]amino}acetamide
• 别名: 2-{[4-(4-methylphenyl)-5-quinolin-3-ylpyrimidin-2-yl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 12.757274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2092557
• LogD (pH = 7.4): 3.2235312
• Log P: 3.2237175
• 摩尔折射率: 109.6318 cm^3
• 极化性: 44.980778 Å^3
• 极化表面积: 93.79 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: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.49
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5