2,4-dimethyl-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrimidine

• ChemBase编号: 696565
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1Cc2c(scc2)CC1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C14H15N3OS/c1-9-12(7-15-10(2)16-9)14(18)17-5-3-13-11(8-17)4-6-19-13/h4,6-7H,3,5,8H2,1-2H3
• InChIKey: UJXOQOPGSPJYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrimidine
• 别名: 5-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• LogD (pH = 5.5): 1.6728699
• LogD (pH = 7.4): 1.6731194
• Log P: 1.6731226
• 摩尔折射率: 75.7325 cm^3
• 极化性: 27.965445 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 0.73
• LOG S: -1.82
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 0