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

• ChemBase编号: 501514
• 分子式: C16H15N7O2S
• 平均质量: 369.401
• 单一同位素质量: 369.10079376
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)c1nc3n(n1)cccn3)c(c(s2)C)C
• Canonical SMILES: O=C(c1nc2n(n1)cccn2)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C16H15N7O2S/c1-8-9(2)26-15-11(8)13(24)19-10(20-15)4-6-17-14(25)12-21-16-18-5-3-7-23(16)22-12/h3,5,7H,4,6H2,1-2H3,(H,17,25)(H,19,20,24)
• InChIKey: GCFPGPFLRDFMPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.526423
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5377468
• LogD (pH = 7.4): 1.5355036
• Log P: 1.53833
• 摩尔折射率: 109.1343 cm^3
• 极化性: 34.658257 Å^3
• 极化表面积: 113.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.23
• 极化表面积: 117.93 Å^2
• 可自由旋转的化学键: 4