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

• ChemBase编号: 544068
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c(cc3c(c1)CCC3)OC)c2)N)CC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C20H23N5O2/c1-3-25-18-16(24-20(25)21)8-15(11-22-18)19(26)23-10-14-7-12-5-4-6-13(12)9-17(14)27-2/h7-9,11H,3-6,10H2,1-2H3,(H2,21,24)(H,23,26)
• InChIKey: OZIJMTDCZKXVOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.303761
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4582508
• LogD (pH = 7.4): 2.4934363
• Log P: 2.4939055
• 摩尔折射率: 104.5153 cm^3
• 极化性: 39.25443 Å^3
• 极化表面积: 95.06 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: 2.33
• LOG S: -4.74
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 5