4,6-dimethyl-N-[1-(2-phenylethyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 743978
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(nc(cc(n1)C)C)NC1CCN(CC1)CCc1ccccc1
• Canonical SMILES: Cc1cc(C)nc(n1)NC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C19H26N4/c1-15-14-16(2)21-19(20-15)22-18-9-12-23(13-10-18)11-8-17-6-4-3-5-7-17/h3-7,14,18H,8-13H2,1-2H3,(H,20,21,22)
• InChIKey: MQZGDOKHZCZYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[1-(2-phenylethyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-[1-(2-phenylethyl)piperidin-4-yl]pyrimidin-2-amine
• 别名: 4,6-dimethyl-N-[1-(2-phenylethyl)piperidin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.476511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6937615
• LogD (pH = 7.4): 1.092299
• Log P: 2.5039804
• 摩尔折射率: 96.8638 cm^3
• 极化性: 36.43123 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: 3.48
• LOG S: -3.43
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5