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

• ChemBase编号: 364334
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(c1n(nc(n1)C)CCc1ccccc1)cc(n2)C)C
• Canonical SMILES: Cc1nn(c(n1)c1cc(C)nc2c1c(=O)[nH]c(=O)n2C)CCc1ccccc1
• InChI: InChI=1S/C20H20N6O2/c1-12-11-15(16-18(21-12)25(3)20(28)23-19(16)27)17-22-13(2)24-26(17)10-9-14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3,(H,23,27,28)
• InChIKey: KYFMZUSPRSWYIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0326395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5005584
• LogD (pH = 7.4): 2.4908226
• Log P: 2.500739
• 摩尔折射率: 126.8112 cm^3
• 极化性: 39.282024 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 0.58
• LOG S: -2.44
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4