{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 789779
• 分子式: C25H34N6O2
• 平均质量: 450.57646
• 单一同位素质量: 450.27432436
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1onc(c1)C)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)Cc1onc(c1)C
• InChI: InChI=1S/C25H34N6O2/c1-19-16-21(33-27-19)17-28(2)18-22-24(26-23-10-6-7-11-31(22)23)25(32)30-14-12-29(13-15-30)20-8-4-3-5-9-20/h6-7,10-11,16,20H,3-5,8-9,12-15,17-18H2,1-2H3
• InChIKey: LKKHLMYHHNKFHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: ({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)methyl[(3-methyl-5-isoxazolyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.337952
• LogD (pH = 7.4): 1.3977051
• Log P: 2.09157
• 摩尔折射率: 130.4443 cm^3
• 极化性: 49.000217 Å^3
• 极化表面积: 70.12 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: 7
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.71
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6