2-(cyclopropylmethyl)-7-(1H-1,2,3-triazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 824512
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)c1[nH]nnc1)CC2
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C14H16N6O2/c21-13-9-3-4-20(14(22)10-6-15-19-18-10)7-11(9)16-12(17-13)5-8-1-2-8/h6,8H,1-5,7H2,(H,15,18,19)(H,16,17,21)
• InChIKey: ZQDHKXIVPCTXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-(1H-1,2,3-triazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-(3H-1,2,3-triazole-4-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-(1H-1,2,3-triazol-5-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 6.125187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92026556
• LogD (pH = 7.4): -1.9691961
• Log P: -0.83038133
• 摩尔折射率: 79.9027 cm^3
• 极化性: 28.975388 Å^3
• 极化表面积: 103.34 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: 2
• Log P: -0.69
• LOG S: -2.11
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 3