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

• ChemBase编号: 629704
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nc2c1ncc(C(=O)N(CCCOc1ccc(cc1)C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(CCCOc1ccc(cc1)C)C
• InChI: InChI=1S/C20H25N5O2/c1-4-25-18-17(23-20(25)21)12-15(13-22-18)19(26)24(3)10-5-11-27-16-8-6-14(2)7-9-16/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,21,23)
• InChIKey: WWEJYGOSQSTCNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3249128
• LogD (pH = 7.4): 2.3600564
• Log P: 2.360525
• 摩尔折射率: 105.9138 cm^3
• 极化性: 40.063496 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.92
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7