N-ethyl-5-[(3-phenylpiperidin-1-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 559549
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(ncc(CN2CC(c3ccccc3)CCC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C18H24N4/c1-2-19-18-20-11-15(12-21-18)13-22-10-6-9-17(14-22)16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,2,6,9-10,13-14H2,1H3,(H,19,20,21)
• InChIKey: AZHYSHXNEZAGMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(3-phenylpiperidin-1-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[(3-phenylpiperidin-1-yl)methyl]pyrimidin-2-amine
• 别名: N-ethyl-5-[(3-phenylpiperidin-1-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15042903
• LogD (pH = 7.4): 1.5654156
• Log P: 2.8486474
• 摩尔折射率: 92.862 cm^3
• 极化性: 34.74077 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: 2.78
• LOG S: -2.73
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5