2-amino-3-ethyl-N-[(1-phenylcyclopentyl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 342736
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(nc2c1ncc(C(=O)NCC1(c3ccccc3)CCCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-26-18-17(25-20(26)22)12-15(13-23-18)19(27)24-14-21(10-6-7-11-21)16-8-4-3-5-9-16/h3-5,8-9,12-13H,2,6-7,10-11,14H2,1H3,(H2,22,25)(H,24,27)
• InChIKey: WOWPRDOIIDLOLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[(1-phenylcyclopentyl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[(1-phenylcyclopentyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[(1-phenylcyclopentyl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.361637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0652761
• LogD (pH = 7.4): 3.1004682
• Log P: 3.1009374
• 摩尔折射率: 106.1954 cm^3
• 极化性: 40.575638 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: 2.78
• LOG S: -5.3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5