2-({3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1,3-benzothiazole

• ChemBase编号: 380053
• 分子式: C29H27N5S
• 平均质量: 477.62318
• 单一同位素质量: 477.19871689
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2nc3c(s2)cccc3)CCC1
• Canonical SMILES: Cc1ccccc1c1cnc(nc1C1CCCN(C1)Cc1nc2c(s1)cccc2)c1ccncc1
• InChI: InChI=1S/C29H27N5S/c1-20-7-2-3-9-23(20)24-17-31-29(21-12-14-30-15-13-21)33-28(24)22-8-6-16-34(18-22)19-27-32-25-10-4-5-11-26(25)35-27/h2-5,7,9-15,17,22H,6,8,16,18-19H2,1H3
• InChIKey: PGMGWQIOQITYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1,3-benzothiazole
• IUPAC传统名: 2-({3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1,3-benzothiazole
• 别名: 2-({3-[5-(2-methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2610416
• LogD (pH = 7.4): 5.052448
• Log P: 6.0772247
• 摩尔折射率: 151.328 cm^3
• 极化性: 57.414825 Å^3
• 极化表面积: 54.8 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: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -6.05
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5