N-cycloheptyl-1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 686875
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(C(=O)NC2CCCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1ncnc2c1c(C)cc(n2)C)NC1CCCCCC1
• InChI: InChI=1S/C22H31N5O/c1-15-13-16(2)25-20-19(15)21(24-14-23-20)27-11-9-17(10-12-27)22(28)26-18-7-5-3-4-6-8-18/h13-14,17-18H,3-12H2,1-2H3,(H,26,28)
• InChIKey: GUTIKRMEWQGOON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.460507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.604985
• LogD (pH = 7.4): 3.6132643
• Log P: 3.613371
• 摩尔折射率: 113.3072 cm^3
• 极化性: 42.839947 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.23
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3