1-(2,3-dihydro-1H-inden-2-yl)-N-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 419398
• 分子式: C26H30N4
• 平均质量: 398.5432
• 单一同位素质量: 398.24704698
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NCc2cnc(nc2)c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H30N4/c1-19-7-2-5-11-25(19)26-28-16-20(17-29-26)15-27-23-10-6-12-30(18-23)24-13-21-8-3-4-9-22(21)14-24/h2-5,7-9,11,16-17,23-24,27H,6,10,12-15,18H2,1H3
• InChIKey: MJFKAWLBTWYJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5143285
• LogD (pH = 7.4): 3.1972497
• Log P: 4.951284
• 摩尔折射率: 134.0003 cm^3
• 极化性: 48.269733 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.12
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5