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

• ChemBase编号: 467231
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1sc(cc1)C)CCOC)c2)N)CC
• Canonical SMILES: COCCN(C(=O)c1cnc2c(c1)nc(n2CC)N)Cc1ccc(s1)C
• InChI: InChI=1S/C18H23N5O2S/c1-4-23-16-15(21-18(23)19)9-13(10-20-16)17(24)22(7-8-25-3)11-14-6-5-12(2)26-14/h5-6,9-10H,4,7-8,11H2,1-3H3,(H2,19,21)
• InChIKey: OEMFELSVDCLRFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-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): 2.3437383
• LogD (pH = 7.4): 2.3788657
• Log P: 2.379334
• 摩尔折射率: 103.0573 cm^3
• 极化性: 38.752483 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: 0.99
• LOG S: -3.14
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7