N2-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-2,4-diamine

• ChemBase编号: 332648
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: n1c(nccc1N)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)Nc1nccc(n1)N)C
• InChI: InChI=1S/C20H29N5/c1-15(2)12-16-5-7-17(8-6-16)13-25-11-3-4-18(14-25)23-20-22-10-9-19(21)24-20/h5-10,15,18H,3-4,11-14H2,1-2H3,(H3,21,22,23,24)
• InChIKey: YQYWGFGKCQCADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N2-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-2,4-diamine
• 别名: N~2~-[1-(4-isobutylbenzyl)-3-piperidinyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 14.890547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42075315
• LogD (pH = 7.4): 2.7808282
• Log P: 3.865091
• 摩尔折射率: 106.5107 cm^3
• 极化性: 39.55502 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.17
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6