(2-methoxyethyl)[(4-methylphenyl)methyl]{[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 772189
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1c(nccc1CN(Cc1ccc(cc1)C)CCOC)C(C)C
• Canonical SMILES: COCCN(Cc1ccnc(n1)C(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O/c1-15(2)19-20-10-9-18(21-19)14-22(11-12-23-4)13-17-7-5-16(3)6-8-17/h5-10,15H,11-14H2,1-4H3
• InChIKey: DZROBDDUIYBGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(4-methylphenyl)methyl]{[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine
• 别名: N-[(2-isopropylpyrimidin-4-yl)methyl]-2-methoxy-N-(4-methylbenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6312048
• LogD (pH = 7.4): 3.8433352
• Log P: 3.9380276
• 摩尔折射率: 95.2659 cm^3
• 极化性: 36.78316 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: 3.27
• LOG S: -3.27
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8