[(1-benzyl-1H-imidazol-2-yl)methyl]({[2-(furan-2-yl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 630015
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n(ccn1)Cc1ccccc1)CN(Cc1cnc(nc1)c1occc1)C
• Canonical SMILES: CN(Cc1nccn1Cc1ccccc1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H21N5O/c1-25(14-18-12-23-21(24-13-18)19-8-5-11-27-19)16-20-22-9-10-26(20)15-17-6-3-2-4-7-17/h2-13H,14-16H2,1H3
• InChIKey: POCVJQXZFVVEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzyl-1H-imidazol-2-yl)methyl]({[2-(furan-2-yl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: [(1-benzylimidazol-2-yl)methyl]({[2-(furan-2-yl)pyrimidin-5-yl]methyl})methylamine
• 别名: 1-(1-benzyl-1H-imidazol-2-yl)-N-{[2-(2-furyl)pyrimidin-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3489888
• LogD (pH = 7.4): 3.0578916
• Log P: 3.0833676
• 摩尔折射率: 115.4707 cm^3
• 极化性: 40.51268 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.08
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7