6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 487004
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cnc2n(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C19H23N5O2S/c1-4-13-9-21-22-16(13)14-5-7-23(8-6-14)17(25)15-10-20-19-24(18(15)26)11(2)12(3)27-19/h9-10,14H,4-8H2,1-3H3,(H,21,22)
• InChIKey: RLXMRBKYHCQURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9709896
• LogD (pH = 7.4): 1.9711257
• Log P: 1.9711274
• 摩尔折射率: 109.1197 cm^3
• 极化性: 40.11499 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.61
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3