3,5-dimethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 408207
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c12c(sc(c1C)C(=O)NCCNc1nccc(c1)C)ncn(c2=O)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C17H19N5O2S/c1-10-4-5-18-12(8-10)19-6-7-20-15(23)14-11(2)13-16(25-14)21-9-22(3)17(13)24/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)(H,20,23)
• InChIKey: HJQSKEPIWIJDSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.598963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4228328
• LogD (pH = 7.4): 1.4857302
• Log P: 1.7797384
• 摩尔折射率: 100.3428 cm^3
• 极化性: 35.464672 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.96
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5