3,5-dimethyl-1-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)-1H-pyrazole

• ChemBase编号: 642075
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: n1(nc(cc1C)C)C1CN(c2c3c(nc(n2)C)scc3)CC1
• Canonical SMILES: Cc1nc2sccc2c(n1)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H19N5S/c1-10-8-11(2)21(19-10)13-4-6-20(9-13)15-14-5-7-22-16(14)18-12(3)17-15/h5,7-8,13H,4,6,9H2,1-3H3
• InChIKey: JWJNYEWDTYVDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)pyrazole
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9437542
• LogD (pH = 7.4): 3.0501165
• Log P: 3.0516505
• 摩尔折射率: 100.6817 cm^3
• 极化性: 33.4415 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.57
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2