1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(5-methylfuran-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 638413
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)NCCc1oc(cc1)C
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCCc1ccc(o1)C
• InChI: InChI=1S/C19H28N4O/c1-4-16-13-19(22-15(3)21-16)23-11-8-17(9-12-23)20-10-7-18-6-5-14(2)24-18/h5-6,13,17,20H,4,7-12H2,1-3H3
• InChIKey: KTIZGMDVPYVFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(5-methylfuran-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(5-methylfuran-2-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(5-methyl-2-furyl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7666512
• LogD (pH = 7.4): 0.44818458
• Log P: 2.8704245
• 摩尔折射率: 98.4822 cm^3
• 极化性: 36.877937 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.96
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6