5-[3-cyclopentyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 492580
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(c1nc(nn1CCO)C1CCCC1)cc(n2)C)C
• Canonical SMILES: OCCn1nc(nc1c1cc(C)nc2c1c(=O)[nH]c(=O)n2C)C1CCCC1
• InChI: InChI=1S/C18H22N6O3/c1-10-9-12(13-16(19-10)23(2)18(27)21-17(13)26)15-20-14(11-5-3-4-6-11)22-24(15)7-8-25/h9,11,25H,3-8H2,1-2H3,(H,21,26,27)
• InChIKey: PTOBDFUCUPPQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-cyclopentyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 5-[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,7-dimethyl-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 5-[3-cyclopentyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-1,7-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -0.75
• LOG S: -2.57
• 极化表面积: 118.69 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): 1.3641613
• LogD (pH = 7.4): 1.3544062
• Log P: 1.3643292
• 摩尔折射率: 120.3371 cm^3
• 极化性: 37.080612 Å^3
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.032354
• 质子受体: 6
• 质子供体: 2