2-amino-3-ethyl-N-[(3-phenylphenyl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 462430
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1cc(c3ccccc3)ccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-2-27-20-19(26-22(27)23)12-18(14-24-20)21(28)25-13-15-7-6-10-17(11-15)16-8-4-3-5-9-16/h3-12,14H,2,13H2,1H3,(H2,23,26)(H,25,28)
• InChIKey: WYPXTFKWKGULEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[(3-phenylphenyl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[(3-phenylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-(biphenyl-3-ylmethyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.337291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2554617
• LogD (pH = 7.4): 3.2906475
• Log P: 3.2911165
• 摩尔折射率: 110.3071 cm^3
• 极化性: 43.07329 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.96
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5