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

• ChemBase编号: 760284
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c(c3c(o1)cccc3)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H19N5O2/c1-3-24-17-14(23-19(24)20)8-12(9-21-17)18(25)22-10-16-11(2)13-6-4-5-7-15(13)26-16/h4-9H,3,10H2,1-2H3,(H2,20,23)(H,22,25)
• InChIKey: NNMOMOZLYZNGAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.145683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2007844
• LogD (pH = 7.4): 2.2359679
• Log P: 2.236437
• 摩尔折射率: 98.9307 cm^3
• 极化性: 38.232746 Å^3
• 极化表面积: 98.97 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: 2.2
• LOG S: -5.33
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 4