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

• ChemBase编号: 529711
• 分子式: C23H27N5OS2
• 平均质量: 453.62338
• 单一同位素质量: 453.16570251
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1C)SCc1cccnc1)CCc1scnc1C
• InChI: InChI=1S/C23H27N5OS2/c1-16-11-25-23(30-14-18-5-3-9-24-12-18)27-22(16)19-6-4-10-28(13-19)21(29)8-7-20-17(2)26-15-31-20/h3,5,9,11-12,15,19H,4,6-8,10,13-14H2,1-2H3
• InChIKey: VHZUVTXPHLDATB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3972194
• LogD (pH = 7.4): 3.4743893
• Log P: 3.4754913
• 摩尔折射率: 126.4692 cm^3
• 极化性: 48.258865 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: 1.69
• LOG S: -6.06
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 7