N-[(3-methoxyphenyl)methyl]-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}cyclopropanamine

• ChemBase编号: 683474
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: N(C1CC1)(Cc1cnc(nc1)c1cc(ccc1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN(C1CC1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C23H25N3O/c1-17-5-3-7-20(11-17)23-24-13-19(14-25-23)16-26(21-9-10-21)15-18-6-4-8-22(12-18)27-2/h3-8,11-14,21H,9-10,15-16H2,1-2H3
• InChIKey: LHOMGRJRRBQKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}cyclopropanamine
• 别名: N-(3-methoxybenzyl)-N-{[2-(3-methylphenyl)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): 2.7590964
• LogD (pH = 7.4): 4.417025
• Log P: 4.7953906
• 摩尔折射率: 120.0043 cm^3
• 极化性: 42.744164 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.37
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7