5,6-dimethyl-2-(2-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}ethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 831990
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(Cn1ncnc1)C)c(c(s2)C)C
• Canonical SMILES: CC(Cn1ncnc1)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C15H20N6OS/c1-9(6-21-8-16-7-18-21)17-5-4-12-19-14(22)13-10(2)11(3)23-15(13)20-12/h7-9,17H,4-6H2,1-3H3,(H,19,20,22)
• InChIKey: DDDQLXCKMSNLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(2-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}ethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-(2-{[1-(1,2,4-triazol-1-yl)propan-2-yl]amino}ethyl)-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 5,6-dimethyl-2-(2-{[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amino}ethyl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.154879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5824716
• LogD (pH = 7.4): -0.45462817
• Log P: 1.0016348
• 摩尔折射率: 103.1721 cm^3
• 极化性: 33.412277 Å^3
• 极化表面积: 84.2 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.08
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6