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

• ChemBase编号: 501519
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(NCc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCC(CC1)NCc1nccn1CCC
• InChI: InChI=1S/C20H32N6/c1-4-6-18-23-16(3)14-19(24-18)26-11-7-17(8-12-26)22-15-20-21-9-13-25(20)10-5-2/h9,13-14,17,22H,4-8,10-12,15H2,1-3H3
• InChIKey: MPTVHQNEVFZUMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6244926
• LogD (pH = 7.4): 2.2625892
• Log P: 3.0945268
• 摩尔折射率: 107.1283 cm^3
• 极化性: 40.5834 Å^3
• 极化表面积: 58.87 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: 2.52
• LOG S: -2.94
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8