methyl[(2-methyl-1H-imidazol-4-yl)methyl][(1-phenylpyrrolidin-3-yl)methyl]amine

• ChemBase编号: 532083
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1c(c[nH]c1C)CN(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(Cc1c[nH]c(n1)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C17H24N4/c1-14-18-10-16(19-14)13-20(2)11-15-8-9-21(12-15)17-6-4-3-5-7-17/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,18,19)
• InChIKey: AMTWMAAKGKAGMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1H-imidazol-4-yl)methyl][(1-phenylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: methyl[(2-methyl-1H-imidazol-4-yl)methyl][(1-phenylpyrrolidin-3-yl)methyl]amine
• 别名: N-methyl-1-(2-methyl-1H-imidazol-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.44276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41146937
• LogD (pH = 7.4): 1.2285419
• Log P: 1.9762243
• 摩尔折射率: 87.5418 cm^3
• 极化性: 33.343964 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 2.31
• LOG S: -2.24
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5