1-(2-methyl-5-propylpyrimidin-4-yl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 785680
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(nc(ncc1CCC)C)N1CCC(N[C@H](c2ncccc2C)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)N[C@H](c1ncccc1C)C)C
• InChI: InChI=1S/C21H31N5/c1-5-7-18-14-23-17(4)25-21(18)26-12-9-19(10-13-26)24-16(3)20-15(2)8-6-11-22-20/h6,8,11,14,16,19,24H,5,7,9-10,12-13H2,1-4H3/t16-/m0/s1
• InChIKey: RBIZXQASQRQVHA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-propylpyrimidin-4-yl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(2-methyl-5-propylpyrimidin-4-yl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-(2-methyl-5-propylpyrimidin-4-yl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40125284
• LogD (pH = 7.4): 2.6924853
• Log P: 4.0254817
• 摩尔折射率: 107.957 cm^3
• 极化性: 41.04351 Å^3
• 极化表面积: 53.94 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: 2.93
• LOG S: -1.97
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6