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

• ChemBase编号: 424478
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: n1c(nccc1NC)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CNc1ccnc(n1)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C21H31N5/c1-16(2)13-17-6-8-18(9-7-17)14-26-12-4-5-19(15-26)24-21-23-11-10-20(22-3)25-21/h6-11,16,19H,4-5,12-15H2,1-3H3,(H2,22,23,24,25)
• InChIKey: JOGUNXYPNGAJKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.874652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77549934
• LogD (pH = 7.4): 3.0891263
• Log P: 4.1667953
• 摩尔折射率: 112.0041 cm^3
• 极化性: 41.399433 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: 3.59
• LOG S: -3.83
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 7