1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 439451
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c12c(N3CC(C(=O)c4c(ccs4)C)CCC3)ncnc1nc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C20H22N4OS/c1-12-6-8-26-18(12)17(25)15-5-4-7-24(10-15)20-16-13(2)9-14(3)23-19(16)21-11-22-20/h6,8-9,11,15H,4-5,7,10H2,1-3H3
• InChIKey: UHOIVYWJAPDLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: [1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)piperidin-3-yl](3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.349554
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.282504
• LogD (pH = 7.4): 4.289162
• Log P: 4.2892475
• 摩尔折射率: 106.5673 cm^3
• 极化性: 39.54005 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 2.76
• LOG S: -4.23
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3