4-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]thiomorpholine

• ChemBase编号: 697132
• 分子式: C18H17ClN4OS
• 平均质量: 372.87178
• 单一同位素质量: 372.08115986
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCSCC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)N1CCSCC1
• InChI: InChI=1S/C18H17ClN4OS/c1-22-16(13-4-2-3-5-14(13)19)21-15-10-12(11-20-17(15)22)18(24)23-6-8-25-9-7-23/h2-5,10-11H,6-9H2,1H3
• InChIKey: BNRUEAREEGWPIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]thiomorpholine
• IUPAC传统名: 4-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]thiomorpholine
• 别名: 2-(2-chlorophenyl)-3-methyl-6-(thiomorpholin-4-ylcarbonyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9208782
• LogD (pH = 7.4): 2.9209352
• Log P: 2.9209359
• 摩尔折射率: 111.7992 cm^3
• 极化性: 39.53213 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.94
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2