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

• ChemBase编号: 532188
• 分子式: C24H25N5S
• 平均质量: 415.5538
• 单一同位素质量: 415.18306683
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCc2cnc(nc2)c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CNC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H25N5S/c1-17-7-2-3-9-20(17)23-26-14-18(15-27-23)13-25-19-8-6-12-29(16-19)24-28-21-10-4-5-11-22(21)30-24/h2-5,7,9-11,14-15,19,25H,6,8,12-13,16H2,1H3
• InChIKey: HAIRFIGPMGISOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.687429
• LogD (pH = 7.4): 4.3609705
• Log P: 5.635717
• 摩尔折射率: 132.6954 cm^3
• 极化性: 48.483498 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.23
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5