2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-N-methylpentanamide

• ChemBase编号: 364138
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC(C(=O)NC)CCC
• Canonical SMILES: CCCC(C(=O)NC)Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C15H21N5O/c1-5-6-11(15(21)16-4)20-14-12-9(2)7-10(3)19-13(12)17-8-18-14/h7-8,11H,5-6H2,1-4H3,(H,16,21)(H,17,18,19,20)
• InChIKey: AHYNOZAXQGLWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-N-methylpentanamide
• IUPAC传统名: 2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-N-methylpentanamide
• 别名: N~2~-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-N~1~-methylnorvalinamide

理论计算性质

JChem

• Acid pKa: 14.294615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6657019
• LogD (pH = 7.4): 1.6748756
• Log P: 1.674994
• 摩尔折射率: 84.7788 cm^3
• 极化性: 31.406609 Å^3
• 极化表面积: 79.8 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: 0.92
• LOG S: -2.08
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5