4-methyl-6-[3-(2-phenylethyl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 781062
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1c(N2CC(CCc3ccccc3)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C18H24N4/c1-14-12-17(21-18(19)20-14)22-11-5-8-16(13-22)10-9-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H2,19,20,21)
• InChIKey: QPLOYUPTZGQIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(2-phenylethyl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[3-(2-phenylethyl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-[3-(2-phenylethyl)-1-piperidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.022396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1295042
• LogD (pH = 7.4): 3.26521
• Log P: 3.9717474
• 摩尔折射率: 92.6129 cm^3
• 极化性: 34.266705 Å^3
• 极化表面积: 55.04 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: 2
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.0
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4