3-{2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 695346
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)Cc1[nH]c(=O)[nH]n1)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H21N7O2/c1-10-17-12-9-23(14(24)8-13-19-16(25)21-20-13)7-4-11(12)15(18-10)22-5-2-3-6-22/h2-9H2,1H3,(H2,19,20,21,25)
• InChIKey: GRNVUASLUDKBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[2-(2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-2-oxoethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.46744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1741079
• LogD (pH = 7.4): 1.3138082
• Log P: 1.3508425
• 摩尔折射率: 92.0971 cm^3
• 极化性: 33.881172 Å^3
• 极化表面积: 102.82 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: -1.22
• LOG S: -1.97
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 3