5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 621297
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1Cc2c(sc(c2)C(=O)NC)CC1)C
• Canonical SMILES: CNC(=O)c1cc2c(s1)CCN(C2)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C18H19N5O2S/c1-10-6-16-20-13(7-11(2)23(16)21-10)18(25)22-5-4-14-12(9-22)8-15(26-14)17(24)19-3/h6-8H,4-5,9H2,1-3H3,(H,19,24)
• InChIKey: ZUNOLICHQPPYLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5515571
• LogD (pH = 7.4): 1.5517431
• Log P: 1.5517457
• 摩尔折射率: 110.6963 cm^3
• 极化性: 36.559658 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.4
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 2