N,N-dimethyl-1-[({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]cyclohexan-1-amine

• ChemBase编号: 606385
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(nc2n(c1CNCC1(N(C)C)CCCCC1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: CN(C1(CNCc2c(nc3n2cccc3)C(=O)N2CCOCC2)CCCCC1)C
• InChI: InChI=1S/C22H33N5O2/c1-25(2)22(9-5-3-6-10-22)17-23-16-18-20(21(28)26-12-14-29-15-13-26)24-19-8-4-7-11-27(18)19/h4,7-8,11,23H,3,5-6,9-10,12-17H2,1-2H3
• InChIKey: IOITZCWKCIKNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]cyclohexan-1-amine
• IUPAC传统名: N,N-dimethyl-1-[({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]cyclohexan-1-amine
• 别名: N,N-dimethyl-1-[({[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]cyclohexanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.157312
• LogD (pH = 7.4): -0.82336754
• Log P: 1.4449254
• 摩尔折射率: 115.5591 cm^3
• 极化性: 44.194233 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.09
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5