N-methyl-2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)-2-phenylacetamide

• ChemBase编号: 773894
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nc(nc2c1cccn2)C)NC(C(=O)NC)c1ccccc1
• Canonical SMILES: CNC(=O)C(c1ccccc1)Nc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C17H17N5O/c1-11-20-15-13(9-6-10-19-15)16(21-11)22-14(17(23)18-2)12-7-4-3-5-8-12/h3-10,14H,1-2H3,(H,18,23)(H,19,20,21,22)
• InChIKey: VRJNHQIWSUCXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)-2-phenylacetamide
• IUPAC传统名: N-methyl-2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)-2-phenylacetamide
• 别名: N-methyl-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.472135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1477933
• LogD (pH = 7.4): 2.1478443
• Log P: 2.1478455
• 摩尔折射率: 90.5095 cm^3
• 极化性: 33.708035 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 0.2
• LOG S: -3.35
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4