N,2-dimethyl-N-(2-phenylethyl)-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 383482
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(CCc1ccccc1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(CCc1ccccc1)C
• InChI: InChI=1S/C19H26N4/c1-15-21-18(17-9-6-11-20-14-17)13-19(22-15)23(2)12-10-16-7-4-3-5-8-16/h3-5,7-8,13,17,20H,6,9-12,14H2,1-2H3
• InChIKey: NWJATWMJTVMWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(2-phenylethyl)-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-(2-phenylethyl)-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N,2-dimethyl-N-(2-phenylethyl)-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3100071
• LogD (pH = 7.4): 1.4784939
• Log P: 3.7465396
• 摩尔折射率: 96.3255 cm^3
• 极化性: 36.42621 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.48
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5