N-[3-(furan-2-yl)propyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 315301
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(CC1)NCCCc1occc1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCCCc1ccco1
• InChI: InChI=1S/C20H30N4O/c1-3-6-19-22-16(2)15-20(23-19)24-12-9-17(10-13-24)21-11-4-7-18-8-5-14-25-18/h5,8,14-15,17,21H,3-4,6-7,9-13H2,1-2H3
• InChIKey: VDYFDODVFZCFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)propyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[3-(furan-2-yl)propyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[3-(2-furyl)propyl]-1-(6-methyl-2-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): -1.0202018
• LogD (pH = 7.4): 0.8514842
• Log P: 3.6096826
• 摩尔折射率: 102.5781 cm^3
• 极化性: 38.79747 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.16
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 8