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

• ChemBase编号: 733435
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12c(sc(c1C)C(=O)NC(Cc1[nH]nc(c1)C)C)ncn(c2=O)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C16H19N5O2S/c1-8(5-11-6-9(2)19-20-11)18-14(22)13-10(3)12-15(24-13)17-7-21(4)16(12)23/h6-8H,5H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: MPHLXMRRRQFVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 3,5-dimethyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.703811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1702341
• LogD (pH = 7.4): 1.1715788
• Log P: 1.1715962
• 摩尔折射率: 94.9154 cm^3
• 极化性: 33.88883 Å^3
• 极化表面积: 90.45 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: 0.7
• LOG S: -2.32
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4