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

• ChemBase编号: 451286
• 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)NCc1cc3c(OC(C3)(C)C)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H23N5O2/c1-4-25-17-15(24-19(25)21)8-14(11-22-17)18(26)23-10-12-5-6-16-13(7-12)9-20(2,3)27-16/h5-8,11H,4,9-10H2,1-3H3,(H2,21,24)(H,23,26)
• InChIKey: KXPWVEUSOVGVRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1876051
• LogD (pH = 7.4): 2.222791
• Log P: 2.2232602
• 摩尔折射率: 104.0007 cm^3
• 极化性: 39.33083 Å^3
• 极化表面积: 95.06 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.59
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 4