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

• ChemBase编号: 572822
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c(c(ccc1)C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cccc(c1C)C
• InChI: InChI=1S/C18H21N5O/c1-4-23-16-15(22-18(23)19)8-14(10-20-16)17(24)21-9-13-7-5-6-11(2)12(13)3/h5-8,10H,4,9H2,1-3H3,(H2,19,22)(H,21,24)
• InChIKey: KAHPQMYKCSNHNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6350791
• LogD (pH = 7.4): 2.6702647
• Log P: 2.670734
• 摩尔折射率: 95.2533 cm^3
• 极化性: 35.622074 Å^3
• 极化表面积: 85.83 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -4.04
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4