5-ethyl-4-(4-methoxy-4-phenylpiperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 601384
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(N2CCC(CC2)(c2ccccc2)OC)c(cnc1N)CC
• Canonical SMILES: COC1(CCN(CC1)c1nc(N)ncc1CC)c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-3-14-13-20-17(19)21-16(14)22-11-9-18(23-2,10-12-22)15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3,(H2,19,20,21)
• InChIKey: CXWXKFGEEZBOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-(4-methoxy-4-phenylpiperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-(4-methoxy-4-phenylpiperidin-1-yl)pyrimidin-2-amine
• 别名: 5-ethyl-4-(4-methoxy-4-phenylpiperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.562487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9493508
• LogD (pH = 7.4): 3.0161517
• Log P: 3.169515
• 摩尔折射率: 94.7307 cm^3
• 极化性: 35.020348 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.29
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4