(2,2-diphenylethyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 354785
• 分子式: C21H23N3
• 平均质量: 317.42742
• 单一同位素质量: 317.18919775
• SMILES: C(N(C(c1ncncc1)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(N(CC(c1ccccc1)c1ccccc1)C)c1ccncn1
• InChI: InChI=1S/C21H23N3/c1-17(21-13-14-22-16-23-21)24(2)15-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,16-17,20H,15H2,1-2H3
• InChIKey: VRQQISIYANVXLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,2-diphenylethyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: (2,2-diphenylethyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: (2,2-diphenylethyl)methyl(1-pyrimidin-4-ylethyl)amine

理论计算性质

JChem

• Log P: 4.1532793
• 摩尔折射率: 99.1709 cm^3
• 极化性: 38.45181 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5233866
• LogD (pH = 7.4): 3.2975

Provided by Chembridge

• Log P: 3.4
• LOG S: -3.41
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0