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

• ChemBase编号: 764997
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(nc2n(c1CNC(Cc1cnccc1)C)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cc1cccnc1)NCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H29N5O/c1-17-8-7-13-28-20(16-25-18(2)14-19-9-6-10-24-15-19)21(26-22(17)28)23(29)27-11-4-3-5-12-27/h6-10,13,15,18,25H,3-5,11-12,14,16H2,1-2H3
• InChIKey: QRXSSLYWWXUFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[1-(pyridin-3-yl)propan-2-yl]amine
• IUPAC传统名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[1-(pyridin-3-yl)propan-2-yl]amine
• 别名: N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-(3-pyridinyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46290419
• LogD (pH = 7.4): 1.1161548
• Log P: 2.4975665
• 摩尔折射率: 116.3744 cm^3
• 极化性: 43.878323 Å^3
• 极化表面积: 62.53 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.73
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6