(5Z)-5-[2-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-oxoethylidene]-1,3-thiazolidine-2,4-dione

• ChemBase编号: 361237
• 分子式: C21H21N5O3S2
• 平均质量: 455.55314
• 单一同位素质量: 455.10858156
• SMILES: N1C(=O)S/C(=C\C(=O)N2CC(c3nc(ncc3C)SCc3cnccc3)CCC2)/C1=O
• Canonical SMILES: O=C1NC(=O)/C(=C/C(=O)N2CCCC(C2)c2nc(ncc2C)SCc2cccnc2)/S1
• InChI: InChI=1S/C21H21N5O3S2/c1-13-9-23-20(30-12-14-4-2-6-22-10-14)24-18(13)15-5-3-7-26(11-15)17(27)8-16-19(28)25-21(29)31-16/h2,4,6,8-10,15H,3,5,7,11-12H2,1H3,(H,25,28,29)/b16-8-
• InChIKey: JGVHRVKICVXKSW-PXNMLYILSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-5-[2-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
• IUPAC传统名: (5Z)-5-[2-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
• 别名: (5Z)-5-[2-(3-{5-methyl-2-[(3-pyridinylmethyl)thio]-4-pyrimidinyl}-1-piperidinyl)-2-oxoethylidene]-1,3-thiazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 7.8837776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0905735
• LogD (pH = 7.4): 2.0474272
• Log P: 2.1702845
• 摩尔折射率: 122.5327 cm^3
• 极化性: 46.27855 Å^3
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.75
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 5