2-(pyridin-3-yl)-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrimidine

• ChemBase编号: 467877
• 分子式: C17H14N4OS
• 平均质量: 322.38426
• 单一同位素质量: 322.08883209
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H14N4OS/c22-17(21-6-3-15-13(11-21)4-7-23-15)14-9-19-16(20-10-14)12-2-1-5-18-8-12/h1-2,4-5,7-10H,3,6,11H2
• InChIKey: QEMIOOOMDSVOFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.073653
• LogD (pH = 7.4): 2.0818613
• Log P: 2.0819674
• 摩尔折射率: 99.7708 cm^3
• 极化性: 33.798134 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.42
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2