N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}cyclopropanamine

• ChemBase编号: 745449
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cnc(nc1)c1cc2c(cc1)cccc2
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H23N5/c1-27-11-10-24-22(27)16-28(21-8-9-21)15-17-13-25-23(26-14-17)20-7-6-18-4-2-3-5-19(18)12-20/h2-7,10-14,21H,8-9,15-16H2,1H3
• InChIKey: VTNCNOBSCBQUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}cyclopropanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9322848
• LogD (pH = 7.4): 3.7076075
• Log P: 3.7385843
• 摩尔折射率: 122.1286 cm^3
• 极化性: 44.58182 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.24
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6