1-{[4-(2-methylpropyl)phenyl]methyl}-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase编号: 763332
• 分子式: C25H33N5
• 平均质量: 403.56302
• 单一同位素质量: 403.27359608
• SMILES: n1(c2ncccn2)c(ccc1)CNC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NCc1cccn1c1ncccn1)C
• InChI: InChI=1S/C25H33N5/c1-20(2)16-21-8-10-22(11-9-21)18-29-14-3-6-23(19-29)28-17-24-7-4-15-30(24)25-26-12-5-13-27-25/h4-5,7-13,15,20,23,28H,3,6,14,16-19H2,1-2H3
• InChIKey: MUNGDZDVFIGHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2-methylpropyl)phenyl]methyl}-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-{[4-(2-methylpropyl)phenyl]methyl}-N-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• 别名: 1-(4-isobutylbenzyl)-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.084434
• LogD (pH = 7.4): 3.256634
• Log P: 5.06665
• 摩尔折射率: 134.1809 cm^3
• 极化性: 47.99442 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -4.13
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 7