5-methyl-4-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 400527
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c12c(c(c(s1)C(=O)NCc1cc(n3nccc3)ccc1)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H15N5O2S/c1-11-14-16(24)20-10-21-18(14)26-15(11)17(25)19-9-12-4-2-5-13(8-12)23-7-3-6-22-23/h2-8,10H,9H2,1H3,(H,19,25)(H,20,21,24)
• InChIKey: QVFVPJOVCGKCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-4-oxo-N-[3-(1H-pyrazol-1-yl)benzyl]-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.789389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.201541
• LogD (pH = 7.4): 2.2000847
• Log P: 2.2016485
• 摩尔折射率: 100.9398 cm^3
• 极化性: 36.811337 Å^3
• 极化表面积: 88.38 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: 2
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4