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

• ChemBase编号: 567753
• 分子式: C22H24N4OS2
• 平均质量: 424.58216
• 单一同位素质量: 424.13915341
• SMILES: N1(C(=O)Cc2cscc2)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1C)SCc1cccnc1)Cc1cscc1
• InChI: InChI=1S/C22H24N4OS2/c1-16-11-24-22(29-15-18-4-2-7-23-12-18)25-21(16)19-5-3-8-26(13-19)20(27)10-17-6-9-28-14-17/h2,4,6-7,9,11-12,14,19H,3,5,8,10,13,15H2,1H3
• InChIKey: BUBCWBZYRJTZAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8108237
• LogD (pH = 7.4): 3.8876643
• Log P: 3.8887622
• 摩尔折射率: 119.236 cm^3
• 极化性: 45.527546 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -6.08
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6