4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 860861
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1cc(ncc1)NC)C2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C20H21N5O2/c1-21-18-11-14(7-9-22-18)20(26)25-10-8-16-17(12-25)24-19(23-16)13-3-5-15(27-2)6-4-13/h3-7,9,11H,8,10,12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: YDXNQSYVGWBKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 11.80445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0582814
• LogD (pH = 7.4): 1.4007293
• Log P: 1.4065636
• 摩尔折射率: 115.1877 cm^3
• 极化性: 39.223515 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 1.58
• LOG S: -3.2
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4