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

• ChemBase编号: 438973
• 分子式: C14H14ClN5OS
• 平均质量: 335.81186
• 单一同位素质量: 335.06075877
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1sc(cc1)Cl)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C14H14ClN5OS/c1-2-20-12-10(19-14(20)16)5-8(6-17-12)13(21)18-7-9-3-4-11(15)22-9/h3-6H,2,7H2,1H3,(H2,16,19)(H,18,21)
• InChIKey: MOORJUKYGLRQEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.59
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.61

JChem

• 摩尔折射率: 86.0255 cm^3
• 极化性: 32.740456 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.184204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2911592
• LogD (pH = 7.4): 2.326344
• Log P: 2.3268132