1-cyclopentanecarbonyl-N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 853733
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncnc2c1c(C)cc(n2)C)C1CCCC1
• InChI: InChI=1S/C20H27N5O/c1-13-11-14(2)23-18-17(13)19(22-12-21-18)24-16-7-9-25(10-8-16)20(26)15-5-3-4-6-15/h11-12,15-16H,3-10H2,1-2H3,(H,21,22,23,24)
• InChIKey: KSOHHDQKGXAPDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.12689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1565087
• LogD (pH = 7.4): 2.1669214
• Log P: 2.1670558
• 摩尔折射率: 104.6799 cm^3
• 极化性: 39.1565 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: 2.36
• LOG S: -3.79
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3