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

• ChemBase编号: 325041
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(nc2c1ncc(C(=O)N(C1CC1)Cc1cc(O)ccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(C1CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C19H21N5O2/c1-2-23-17-16(22-19(23)20)9-13(10-21-17)18(26)24(14-6-7-14)11-12-4-3-5-15(25)8-12/h3-5,8-10,14,25H,2,6-7,11H2,1H3,(H2,20,22)
• InChIKey: VXEYCQALZKUWRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.414616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9939207
• LogD (pH = 7.4): 2.0249438
• Log P: 2.0295665
• 摩尔折射率: 99.2597 cm^3
• 极化性: 37.498936 Å^3
• 极化表面积: 97.27 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: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.59
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 5