5,7-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 419038
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H26N6/c1-15-11-16(2)26-21-19(15)20(24-14-25-21)23-13-18(17-7-6-8-22-12-17)27-9-4-3-5-10-27/h6-8,11-12,14,18H,3-5,9-10,13H2,1-2H3,(H,23,24,25,26)
• InChIKey: ZGNKKBWFSAHQON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.817379
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09584493
• LogD (pH = 7.4): 1.6721721
• Log P: 2.6800003
• 摩尔折射率: 110.6434 cm^3
• 极化性: 41.541782 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.34
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5