N-[(3-ethoxyphenyl)methyl]-N-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}cyclopropanamine

• ChemBase编号: 624196
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1c(nccc1CN(C1CC1)Cc1cc(OCC)ccc1)C(C)C
• Canonical SMILES: CCOc1cccc(c1)CN(C1CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H27N3O/c1-4-24-19-7-5-6-16(12-19)13-23(18-8-9-18)14-17-10-11-21-20(22-17)15(2)3/h5-7,10-12,15,18H,4,8-9,13-14H2,1-3H3
• InChIKey: HZSXPMCMYVFTGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-[(2-isopropylpyrimidin-4-yl)methyl]cyclopropanamine
• 别名: N-(3-ethoxybenzyl)-N-[(2-isopropylpyrimidin-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8522985
• LogD (pH = 7.4): 4.054605
• Log P: 4.1467705
• 摩尔折射率: 97.6042 cm^3
• 极化性: 37.954353 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.57
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8