N-(cyclohex-1-en-1-ylmethyl)-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 669347
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)NCC1=CCCCC1
• Canonical SMILES: O=C(c1cn2c(n1)cccc2C)NCC1=CCCCC1
• InChI: InChI=1S/C16H19N3O/c1-12-6-5-9-15-18-14(11-19(12)15)16(20)17-10-13-7-3-2-4-8-13/h5-7,9,11H,2-4,8,10H2,1H3,(H,17,20)
• InChIKey: INKUYEURFCPALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.688936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2008576
• LogD (pH = 7.4): 2.2058706
• Log P: 2.205935
• 摩尔折射率: 81.2072 cm^3
• 极化性: 29.81004 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.02
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3