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

• ChemBase编号: 783423
• 分子式: C21H23N5OS2
• 平均质量: 425.57022
• 单一同位素质量: 425.13440238
• SMILES: N1(C(=O)Cc2ncsc2)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1C)SCc1cccnc1)Cc1cscn1
• InChI: InChI=1S/C21H23N5OS2/c1-15-9-23-21(29-12-16-4-2-6-22-10-16)25-20(15)17-5-3-7-26(11-17)19(27)8-18-13-28-14-24-18/h2,4,6,9-10,13-14,17H,3,5,7-8,11-12H2,1H3
• InChIKey: BKNCDNWTTZDHMB-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-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-(1,3-thiazol-4-yl)ethanone
• 别名: 5-methyl-2-[(3-pyridinylmethyl)thio]-4-[1-(1,3-thiazol-4-ylacetyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0748255
• LogD (pH = 7.4): 3.151863
• Log P: 3.1529634
• 摩尔折射率: 116.9666 cm^3
• 极化性: 44.663574 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -5.25
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 6