3,5-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 453936
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: c12c(sc(c1C)C(=O)NCc1c3c(sc1)CCCC3)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H19N3O2S2/c1-10-14-17(20-9-21(2)18(14)23)25-15(10)16(22)19-7-11-8-24-13-6-4-3-5-12(11)13/h8-9H,3-7H2,1-2H3,(H,19,22)
• InChIKey: VLXFQXJEKWNRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 3,5-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 3,5-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.524957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7046113
• LogD (pH = 7.4): 3.7046409
• Log P: 3.7046416
• 摩尔折射率: 102.0009 cm^3
• 极化性: 36.750748 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.79
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3