5-(3-cyclopropyl-1-phenyl-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: 697087
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)c1c2c(n(c(=O)[nH]c2=O)C)nc(c1)C
• Canonical SMILES: Cc1cc(c2nc(nn2c2ccccc2)C2CC2)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C20H18N6O2/c1-11-10-14(15-18(21-11)25(2)20(28)23-19(15)27)17-22-16(12-8-9-12)24-26(17)13-6-4-3-5-7-13/h3-7,10,12H,8-9H2,1-2H3,(H,23,27,28)
• InChIKey: DVUVBYCMDOKRJD-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 9.026974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8672185
• LogD (pH = 7.4): 2.8573267
• Log P: 2.8673718
• 摩尔折射率: 114.3011 cm^3
• 极化性: 39.37633 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.37
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 3