N-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase编号: 562129
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(C1CCCCC1)CC#C)C(=O)N1CCOCC1
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H30N4O2/c1-3-11-26(19-9-5-4-6-10-19)17-20-21(23(28)25-13-15-29-16-14-25)24-22-18(2)8-7-12-27(20)22/h1,7-8,12,19H,4-6,9-11,13-17H2,2H3
• InChIKey: MZKKQHACLDVFEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-2-propyn-1-ylcyclohexanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14738989
• LogD (pH = 7.4): 1.9133258
• Log P: 2.6270645
• 摩尔折射率: 115.5665 cm^3
• 极化性: 43.334213 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.19
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6