methyl({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine

• ChemBase编号: 578420
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: c1(nc(n2c1cccc2)C)CN(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(Cc1nc(n2c1cccc2)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H26N4/c1-17-22-20(21-10-6-7-12-25(17)21)16-23(2)14-18-11-13-24(15-18)19-8-4-3-5-9-19/h3-10,12,18H,11,13-16H2,1-2H3
• InChIKey: LTOOOZRGMNYNQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: methyl({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• 别名: N-methyl-1-(3-methylimidazo[1,5-a]pyridin-1-yl)-N-[(1-phenyl-3-pyrrolidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18683928
• LogD (pH = 7.4): 1.5909096
• Log P: 2.532854
• 摩尔折射率: 104.8657 cm^3
• 极化性: 40.19803 Å^3
• 极化表面积: 23.78 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: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.12
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 5