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

• ChemBase编号: 766508
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)Cc2c(scc2)CC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C14H15N3OS/c1-9-7-12(16-10(2)15-9)14(18)17-5-3-13-11(8-17)4-6-19-13/h4,6-7H,3,5,8H2,1-2H3
• InChIKey: ZSVLGSGNKGXSKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0601332
• LogD (pH = 7.4): 2.0602345
• Log P: 2.0602357
• 摩尔折射率: 75.3605 cm^3
• 极化性: 27.96897 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.35
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 1