N-(furan-3-ylmethyl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 775556
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(nc(ncc1CCC)C)N1CCC(NCc2cocc2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)NCc1cocc1)C
• InChI: InChI=1S/C18H26N4O/c1-3-4-16-12-19-14(2)21-18(16)22-8-5-17(6-9-22)20-11-15-7-10-23-13-15/h7,10,12-13,17,20H,3-6,8-9,11H2,1-2H3
• InChIKey: XWQGDJNQVXUIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-(furan-3-ylmethyl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(3-furylmethyl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5363989
• LogD (pH = 7.4): 1.6067364
• Log P: 3.255804
• 摩尔折射率: 93.6144 cm^3
• 极化性: 35.18705 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: 2.77
• LOG S: -2.85
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6