N,N-dimethyl-1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 394030
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(CC1)N(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(C1CCN(C1)Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H31N5O/c1-16-8-7-12-26-18(15-24-13-9-17(14-24)23(2)3)19(22-20(16)26)21(27)25-10-5-4-6-11-25/h7-8,12,17H,4-6,9-11,13-15H2,1-3H3
• InChIKey: APVJCKUZLRZJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-{[8-methyl-2-(piperidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7708516
• LogD (pH = 7.4): -0.42766973
• Log P: 1.635424
• 摩尔折射率: 110.6253 cm^3
• 极化性: 41.58182 Å^3
• 极化表面积: 44.09 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.48
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4