N4,6-dimethyl-N2-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-2,4-diamine

• ChemBase编号: 644950
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(nc(cc(n1)C)NC)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CNc1nc(NC2CCCN(C2)Cc2ccc(cc2)CC(C)C)nc(c1)C
• InChI: InChI=1S/C22H33N5/c1-16(2)12-18-7-9-19(10-8-18)14-27-11-5-6-20(15-27)25-22-24-17(3)13-21(23-4)26-22/h7-10,13,16,20H,5-6,11-12,14-15H2,1-4H3,(H2,23,24,25,26)
• InChIKey: YWHRTVVCTIATCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,6-dimethyl-N2-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4,6-dimethyl-N2-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-2,4-diamine
• 别名: N~2~-[1-(4-isobutylbenzyl)-3-piperidinyl]-N~4~,6-dimethyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 15.019432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32308078
• LogD (pH = 7.4): 3.1279297
• Log P: 4.2981653
• 摩尔折射率: 116.5956 cm^3
• 极化性: 43.164673 Å^3
• 极化表面积: 53.08 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: 3
• 质子供体: 2
• Log P: 4.05
• LOG S: -4.33
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 7