N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 405578
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c(sc(c1C)C(=O)NC(C1CC1)c1nc(ccc1)C)nc([nH]c2=O)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C
• InChI: InChI=1S/C19H20N4O2S/c1-9-5-4-6-13(20-9)15(12-7-8-12)23-18(25)16-10(2)14-17(24)21-11(3)22-19(14)26-16/h4-6,12,15H,7-8H2,1-3H3,(H,23,25)(H,21,22,24)
• InChIKey: VWCOXLGCPTUOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.544834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0824454
• LogD (pH = 7.4): 2.1485417
• Log P: 2.152232
• 摩尔折射率: 100.6683 cm^3
• 极化性: 37.252098 Å^3
• 极化表面积: 83.45 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: 1.69
• LOG S: -2.03
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4