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

• ChemBase编号: 437240
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1cc(N)ccn1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1nccc(c1)N
• InChI: InChI=1S/C19H19N5O2/c1-26-14-4-2-12(3-5-14)18-22-15-7-9-24(11-17(15)23-18)19(25)16-10-13(20)6-8-21-16/h2-6,8,10H,7,9,11H2,1H3,(H2,20,21)(H,22,23)
• InChIKey: HVVYWNQEHCIXIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.804439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54372513
• LogD (pH = 7.4): 0.89035064
• Log P: 0.89625233
• 摩尔折射率: 109.0088 cm^3
• 极化性: 37.38509 Å^3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.7
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 3