3-(1,3-benzothiazol-2-yl)-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 534422
• 分子式: C26H27N5OS2
• 平均质量: 489.65548
• 单一同位素质量: 489.16570251
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCc2cccnc2)ncc1C)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C26H27N5OS2/c1-18-14-28-26(33-17-19-6-4-12-27-15-19)30-25(18)20-7-5-13-31(16-20)24(32)11-10-23-29-21-8-2-3-9-22(21)34-23/h2-4,6,8-9,12,14-15,20H,5,7,10-11,13,16-17H2,1H3
• InChIKey: MIKYMKIMBMUJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)propan-1-one
• 别名: 2-[3-(3-{5-methyl-2-[(3-pyridinylmethyl)thio]-4-pyrimidinyl}-1-piperidinyl)-3-oxopropyl]-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4806833
• LogD (pH = 7.4): 4.5576262
• Log P: 4.5587254
• 摩尔折射率: 137.2273 cm^3
• 极化性: 54.015324 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -7.06
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 7