4-methyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 670008
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(nc(ccn1)C)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: Cc1ccnc(n1)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C18H24N4/c1-15-10-11-19-18(21-15)20-14-17(16-8-4-2-5-9-16)22-12-6-3-7-13-22/h2,4-5,8-11,17H,3,6-7,12-14H2,1H3,(H,19,20,21)
• InChIKey: SVMDTWRFIITMMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.099425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06928196
• LogD (pH = 7.4): 1.6253297
• Log P: 2.9859207
• 摩尔折射率: 91.8975 cm^3
• 极化性: 34.74148 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: 3.61
• LOG S: -3.44
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5