2-(2-chlorophenyl)-3-methyl-N-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 344308
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: c1(n(c2c(n1)cc(C(=O)NCC1CCOCC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCC1CCOCC1
• InChI: InChI=1S/C20H21ClN4O2/c1-25-18(15-4-2-3-5-16(15)21)24-17-10-14(12-22-19(17)25)20(26)23-11-13-6-8-27-9-7-13/h2-5,10,12-13H,6-9,11H2,1H3,(H,23,26)
• InChIKey: UDOYVMRRHUKBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-3-methyl-N-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-3-methyl-N-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-3-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.414398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.75783
• LogD (pH = 7.4): 2.7578871
• Log P: 2.7578878
• 摩尔折射率: 114.8359 cm^3
• 极化性: 40.84848 Å^3
• 极化表面积: 69.04 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: 2.19
• LOG S: -4.9
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4