2-amino-N-cyclopropyl-3-ethyl-N-(thiophen-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 694914
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1(c(nc2c1ncc(C(=O)N(C1CC1)Cc1cscc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C17H19N5OS/c1-2-21-15-14(20-17(21)18)7-12(8-19-15)16(23)22(13-3-4-13)9-11-5-6-24-10-11/h5-8,10,13H,2-4,9H2,1H3,(H2,18,20)
• InChIKey: RGMNXQJLKVYPMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-cyclopropyl-3-ethyl-N-(thiophen-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-cyclopropyl-3-ethyl-N-(thiophen-3-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-cyclopropyl-3-ethyl-N-(3-thienylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0779805
• LogD (pH = 7.4): 2.1131055
• Log P: 2.1135738
• 摩尔折射率: 94.3846 cm^3
• 极化性: 35.556564 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -3.35
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5