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

• ChemBase编号: 328180
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)c1n[nH]c3c1CCC3)c(c(s2)C)C
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H19N5O2S/c1-8-9(2)25-17-13(8)15(23)19-12(20-17)6-7-18-16(24)14-10-4-3-5-11(10)21-22-14/h3-7H2,1-2H3,(H,18,24)(H,21,22)(H,19,20,23)
• InChIKey: YWNBAZHBCNOQHV-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)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-(2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.526554
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3261335
• LogD (pH = 7.4): 2.3241646
• Log P: 2.326878
• 摩尔折射率: 98.1546 cm^3
• 极化性: 34.850807 Å^3
• 极化表面积: 99.24 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: 4
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.62
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4