2-hydroxy-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 380641
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C(CCSC)O)C2
• Canonical SMILES: CSCCC(C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)OC)O
• InChI: InChI=1S/C18H23N3O3S/c1-24-13-5-3-4-12(10-13)17-19-14-6-8-21(11-15(14)20-17)18(23)16(22)7-9-25-2/h3-5,10,16,22H,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: VRCULVUSKAMCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 2-hydroxy-1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(methylsulfanyl)butan-1-one
• 别名: 1-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-4-(methylthio)-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 11.66447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8894269
• LogD (pH = 7.4): 1.1021662
• Log P: 1.1057705
• 摩尔折射率: 109.4516 cm^3
• 极化性: 38.81568 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.63
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6