2-amino-N-(cyclohex-1-en-1-ylmethyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 663380
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1(c(nc2c1ncc(C(=O)NCC1=CCCCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C16H21N5O/c1-2-21-14-13(20-16(21)17)8-12(10-18-14)15(22)19-9-11-6-4-3-5-7-11/h6,8,10H,2-5,7,9H2,1H3,(H2,17,20)(H,19,22)
• InChIKey: XDDKKLIIWHVFBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.378241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6704203
• LogD (pH = 7.4): 1.7056065
• Log P: 1.7060755
• 摩尔折射率: 87.0763 cm^3
• 极化性: 32.58269 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.75
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4