5-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 712126
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)N1CC(CO)(CCC1)CCC)cc(n2)C)C
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1cc(C)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C19H26N4O4/c1-4-6-19(11-24)7-5-8-23(10-19)17(26)13-9-12(2)20-15-14(13)16(25)21-18(27)22(15)3/h9,24H,4-8,10-11H2,1-3H3,(H,21,25,27)
• InChIKey: NHDUASCOGOBAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 5-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,7-dimethyl-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 5-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]carbonyl}-1,7-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.956457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6187123
• LogD (pH = 7.4): 0.6071097
• Log P: 0.61886734
• 摩尔折射率: 100.5003 cm^3
• 极化性: 37.57056 Å^3
• 极化表面积: 102.84 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: 5
• 质子供体: 2
• Log P: -1.62
• LOG S: -1.86
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4