N-cyclopropyl-3-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)propanamide

• ChemBase编号: 565246
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C20H27N5O/c1-13-11-14(2)23-19-18(13)20(22-12-21-19)25-9-7-15(8-10-25)3-6-17(26)24-16-4-5-16/h11-12,15-16H,3-10H2,1-2H3,(H,24,26)
• InChIKey: WILMQNOPBOSBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)propanamide
• 别名: N-cyclopropyl-3-[1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.516877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4598775
• LogD (pH = 7.4): 2.4681597
• Log P: 2.4682665
• 摩尔折射率: 104.0793 cm^3
• 极化性: 39.156254 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.06
• LOG S: -2.68
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5