N-[(3-ethoxyphenyl)methyl]-N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}cyclopropanamine

• ChemBase编号: 682156
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N(C1CC1)(Cc1cnc(nc1)COC)Cc1cc(OCC)ccc1
• Canonical SMILES: COCc1ncc(cn1)CN(C1CC1)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H25N3O2/c1-3-24-18-6-4-5-15(9-18)12-22(17-7-8-17)13-16-10-20-19(14-23-2)21-11-16/h4-6,9-11,17H,3,7-8,12-14H2,1-2H3
• InChIKey: OQBUEGQAWUVFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}cyclopropanamine
• 别名: N-(3-ethoxybenzyl)-N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}cyclopropanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6136933
• LogD (pH = 7.4): 2.2388613
• Log P: 2.5724585
• 摩尔折射率: 95.3784 cm^3
• 极化性: 36.863293 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.18
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 9