2-methyl-N-[(5-methylfuran-2-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 749670
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(cc(nc1C)C1CCNCC1)NCc1oc(cc1)C
• Canonical SMILES: Cc1nc(NCc2ccc(o2)C)cc(n1)C1CCNCC1
• InChI: InChI=1S/C16H22N4O/c1-11-3-4-14(21-11)10-18-16-9-15(19-12(2)20-16)13-5-7-17-8-6-13/h3-4,9,13,17H,5-8,10H2,1-2H3,(H,18,19,20)
• InChIKey: FGZACOMIXKSQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-methylfuran-2-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[(5-methylfuran-2-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: 2-methyl-N-[(5-methyl-2-furyl)methyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.821157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5675157
• LogD (pH = 7.4): -0.6057645
• Log P: 1.89263
• 摩尔折射率: 85.0303 cm^3
• 极化性: 31.427858 Å^3
• 极化表面积: 62.98 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.26
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 4