1-(2-aminoethyl)-N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 841037
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)c1nnn(c1)CCN)c(c(s2)C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C15H19N7O2S/c1-8-9(2)25-15-12(8)14(24)18-11(19-15)3-5-17-13(23)10-7-22(6-4-16)21-20-10/h7H,3-6,16H2,1-2H3,(H,17,23)(H,18,19,24)
• InChIKey: BMTNJEKKTIXUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-(2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.274287
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4942603
• LogD (pH = 7.4): -1.6143223
• Log P: -0.081557035
• 摩尔折射率: 106.7647 cm^3
• 极化性: 34.51021 Å^3
• 极化表面积: 127.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.92
• LOG S: -2.36
• 极化表面积: 131.58 Å^2
• 可自由旋转的化学键: 6