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

• ChemBase编号: 632358
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)C(=O)c1cnc2n(c1=O)c(C)c(s2)C)C
• InChI: InChI=1S/C18H21N5O2S/c1-10-7-11(2)23(20-10)14-5-6-21(9-14)16(24)15-8-19-18-22(17(15)25)12(3)13(4)26-18/h7-8,14H,5-6,9H2,1-4H3
• InChIKey: WMWWWEJLVIGCTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1016629
• LogD (pH = 7.4): 1.1043961
• Log P: 1.104431
• 摩尔折射率: 114.3502 cm^3
• 极化性: 38.201477 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.24
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 2