(cyclohex-3-en-1-ylmethyl)({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine

• ChemBase编号: 701434
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: n12c(cnc1cccc2)CN(CC1CC=CCC1)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)CC1CCC=CC1
• InChI: InChI=1S/C16H21N3/c1-18(12-14-7-3-2-4-8-14)13-15-11-17-16-9-5-6-10-19(15)16/h2-3,5-6,9-11,14H,4,7-8,12-13H2,1H3
• InChIKey: NADWVSADDRRVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• 别名: (cyclohex-3-en-1-ylmethyl)(imidazo[1,2-a]pyridin-3-ylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.0066047
• LogD (pH = 7.4): 0.67608905
• Log P: 2.373309
• 摩尔折射率: 81.2182 cm^3
• 极化性: 30.442242 Å^3
• 极化表面积: 20.54 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: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -2.89
• 极化表面积: 20.54 Å^2
• 可自由旋转的化学键: 4