N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[4-(pyridin-2-yl)phenyl]methyl}cyclopropanamine

• ChemBase编号: 449786
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1ccc(c2ncccc2)cc1
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C20H22N4/c1-23-13-12-22-20(23)15-24(18-9-10-18)14-16-5-7-17(8-6-16)19-4-2-3-11-21-19/h2-8,11-13,18H,9-10,14-15H2,1H3
• InChIKey: JJZWJZDBBDWFIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[4-(pyridin-2-yl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-{[4-(pyridin-2-yl)phenyl]methyl}cyclopropanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(4-pyridin-2-ylbenzyl)cyclopropanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.863838
• LogD (pH = 7.4): 3.0022597
• Log P: 3.098456
• 摩尔折射率: 96.2103 cm^3
• 极化性: 38.62638 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.69
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6