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

• ChemBase编号: 603747
• 分子式: C23H22N4O2S
• 平均质量: 418.51138
• 单一同位素质量: 418.14634696
• SMILES: c12c(sc(c1C)C(=O)NC(c1c(cc(cc1)C)C)c1cnccc1)ncn(c2=O)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(c1cccnc1)NC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C23H22N4O2S/c1-13-7-8-17(14(2)10-13)19(16-6-5-9-24-11-16)26-21(28)20-15(3)18-22(30-20)25-12-27(4)23(18)29/h5-12,19H,1-4H3,(H,26,28)
• InChIKey: NMDSUYROGNZIPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.62769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.86879
• LogD (pH = 7.4): 3.9320314
• Log P: 3.9329166
• 摩尔折射率: 119.6831 cm^3
• 极化性: 43.77316 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 2.46
• LOG S: -3.05
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4