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

• ChemBase编号: 524418
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(CC1)NCCCn1cncc1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCCCn1cncc1
• InChI: InChI=1S/C19H30N6/c1-3-5-18-14-19(23-16(2)22-18)25-11-6-17(7-12-25)21-8-4-10-24-13-9-20-15-24/h9,13-15,17,21H,3-8,10-12H2,1-2H3
• InChIKey: BLKALOJKSGAEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.082609
• LogD (pH = 7.4): -0.83640057
• Log P: 2.1972268
• 摩尔折射率: 102.8705 cm^3
• 极化性: 38.74329 Å^3
• 极化表面积: 58.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.19
• 极化表面积: 58.87 Å^2