1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 334008
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C20H26N6/c1-14-12-15(2)24-19-18(14)20(23-13-22-19)26-9-5-17(6-10-26)4-8-25-11-7-21-16(25)3/h7,11-13,17H,4-6,8-10H2,1-3H3
• InChIKey: NLQPFLRPFNTIKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 5,7-dimethyl-4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.723755
• LogD (pH = 7.4): 2.499873
• Log P: 2.7450566
• 摩尔折射率: 105.9004 cm^3
• 极化性: 39.404255 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.13
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4