6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 501535
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12c(sc(c1C)C(=O)N1CC(n3nc(cc3C)C)CC1)ncn(c2=O)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C18H21N5O2S/c1-10-7-11(2)23(20-10)13-5-6-22(8-13)18(25)15-12(3)14-16(26-15)19-9-21(4)17(14)24/h7,9,13H,5-6,8H2,1-4H3
• InChIKey: ZTAUZFDAHNPHOB-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]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-3,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3446186
• LogD (pH = 7.4): 1.3473879
• Log P: 1.3474233
• 摩尔折射率: 113.0591 cm^3
• 极化性: 36.759174 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: 0.93
• LOG S: -2.7
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2