2-(pyridin-2-ylsulfanyl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 752572
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)C(Sc1ncccc1)C)C2
• Canonical SMILES: CC(C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1)Sc1ccccn1
• InChI: InChI=1S/C19H19N5OS/c1-13(26-17-6-2-3-9-21-17)19(25)24-10-7-15-16(12-24)23-18(22-15)14-5-4-8-20-11-14/h2-6,8-9,11,13H,7,10,12H2,1H3,(H,22,23)
• InChIKey: APAOPBPNQIMWRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-ylsulfanyl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 2-(pyridin-2-ylsulfanyl)-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 2-pyridin-3-yl-5-[2-(pyridin-2-ylthio)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4082204
• LogD (pH = 7.4): 1.5771732
• Log P: 1.5798322
• 摩尔折射率: 112.6026 cm^3
• 极化性: 39.79465 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.38
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4