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

• ChemBase编号: 688075
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N(C1CC1)(Cc1c(OCC)cccc1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN(C1CC1)Cc1ccccc1OCC
• InChI: InChI=1S/C19H25N3O2/c1-3-24-18-7-5-4-6-16(18)13-22(17-8-9-17)12-15-10-20-19(14-23-2)21-11-15/h4-7,10-11,17H,3,8-9,12-14H2,1-2H3
• InChIKey: LKJZKJGVGZWRAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}cyclopropanamine
• 别名: N-(2-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): 1.0808245
• LogD (pH = 7.4): 2.4324229
• Log P: 2.5724585
• 摩尔折射率: 95.3784 cm^3
• 极化性: 36.863506 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