[(2-methoxyphenyl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})propylamine

• ChemBase编号: 826897
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1c(nccc1CN(Cc1c(OC)cccc1)CCC)C(C)C
• Canonical SMILES: CCCN(Cc1ccccc1OC)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H27N3O/c1-5-12-22(13-16-8-6-7-9-18(16)23-4)14-17-10-11-20-19(21-17)15(2)3/h6-11,15H,5,12-14H2,1-4H3
• InChIKey: CHHPWGMMCFXKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})propylamine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl][(2-methoxyphenyl)methyl]propylamine
• 别名: N-[(2-isopropylpyrimidin-4-yl)methyl]-N-(2-methoxybenzyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.874726
• LogD (pH = 7.4): 4.104717
• Log P: 4.2041955
• 摩尔折射率: 94.917 cm^3
• 极化性: 36.84523 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: 3.69
• LOG S: -3.63
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8