methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}){[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 453499
• 分子式: C17H32N4
• 平均质量: 292.46278
• 单一同位素质量: 292.26269704
• SMILES: c1(n(cnc1)C(C)C)CN(CC1CN(CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CCC(C1)CN(Cc1cncn1C(C)C)C)C
• InChI: InChI=1S/C17H32N4/c1-14(2)9-20-7-6-16(11-20)10-19(5)12-17-8-18-13-21(17)15(3)4/h8,13-16H,6-7,9-12H2,1-5H3
• InChIKey: BOUXDYMOQDKKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}){[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(3-isopropylimidazol-4-yl)methyl](methyl){[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine
• 别名: 1-(1-isobutylpyrrolidin-3-yl)-N-[(1-isopropyl-1H-imidazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6568027
• LogD (pH = 7.4): -1.1016463
• Log P: 2.041931
• 摩尔折射率: 90.8106 cm^3
• 极化性: 35.18435 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.26
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7