N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 758901
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(n(c2c1cccc2)C)C)CNC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cc1n(C)c2c(c1CNC1CCCN(C1)c1ncccn1)cccc2
• InChI: InChI=1S/C20H25N5/c1-15-18(17-8-3-4-9-19(17)24(15)2)13-23-16-7-5-12-25(14-16)20-21-10-6-11-22-20/h3-4,6,8-11,16,23H,5,7,12-14H2,1-2H3
• InChIKey: LKHIIYWMMZEYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-[(1,2-dimethylindol-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-1-(2-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4586063E-4
• LogD (pH = 7.4): 1.0291917
• Log P: 3.1841989
• 摩尔折射率: 102.778 cm^3
• 极化性: 39.885723 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.91
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4