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

• ChemBase编号: 666302
• 分子式: C15H16N4O2S3
• 平均质量: 380.50814
• 单一同位素质量: 380.04353877
• SMILES: c12c(sc(c1C)C(=O)NCc1nc(sc1)CSC)ncn(c2=O)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C15H16N4O2S3/c1-8-11-14(17-7-19(2)15(11)21)24-12(8)13(20)16-4-9-5-23-10(18-9)6-22-3/h5,7H,4,6H2,1-3H3,(H,16,20)
• InChIKey: FPPTUPZMYMHMHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.407006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8163313
• LogD (pH = 7.4): 1.8164088
• Log P: 1.8164101
• 摩尔折射率: 99.0819 cm^3
• 极化性: 36.201736 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 1.52
• LOG S: -3.27
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5