5-{[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)amino]methyl}pyrimidin-2-amine

• ChemBase编号: 511771
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(ncc(cn1)CNC1CN(Cc2ccc(CC(C)C)cc2)CCC1)N
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NCc1cnc(nc1)N)C
• InChI: InChI=1S/C21H31N5/c1-16(2)10-17-5-7-18(8-6-17)14-26-9-3-4-20(15-26)23-11-19-12-24-21(22)25-13-19/h5-8,12-13,16,20,23H,3-4,9-11,14-15H2,1-2H3,(H2,22,24,25)
• InChIKey: MCSZJNBONBIJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)amino]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)amino]methyl}pyrimidin-2-amine
• 别名: 5-({[1-(4-isobutylbenzyl)-3-piperidinyl]amino}methyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.580736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49137875
• LogD (pH = 7.4): 1.7179544
• Log P: 3.3562043
• 摩尔折射率: 109.2514 cm^3
• 极化性: 41.796974 Å^3
• 极化表面积: 67.07 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: 2
• Log P: 3.69
• LOG S: -2.83
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6