methyl 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 595172
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12c(c(sc1ncnc2N1CC(n2nc(cc2C)C)CC1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(ncn2)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N5O2S/c1-10-7-11(2)23(21-10)13-5-6-22(8-13)16-14-12(3)15(18(24)25-4)26-17(14)20-9-19-16/h7,9,13H,5-6,8H2,1-4H3
• InChIKey: BOOZNJLZFDANQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: methyl 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• 别名: methyl 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1438298
• LogD (pH = 7.4): 3.1536496
• Log P: 3.1537757
• 摩尔折射率: 112.9079 cm^3
• 极化性: 37.92112 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.06
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4