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

• ChemBase编号: 519580
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(NC(Cc2cnccc2)C)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NC(Cc1cccnc1)C
• InChI: InChI=1S/C21H31N5/c1-4-6-20-24-17(3)14-21(25-20)26-11-8-19(9-12-26)23-16(2)13-18-7-5-10-22-15-18/h5,7,10,14-16,19,23H,4,6,8-9,11-13H2,1-3H3
• InChIKey: YNALJASMBVEMEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1741838
• LogD (pH = 7.4): 0.7601484
• Log P: 3.4565144
• 摩尔折射率: 107.6941 cm^3
• 极化性: 41.0442 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -1.64
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7