methyl 2-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)acetate

• ChemBase编号: 329876
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(C1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C14H17N3O2S/c1-9-15-13(11-4-6-20-14(11)16-9)17-5-3-10(8-17)7-12(18)19-2/h4,6,10H,3,5,7-8H2,1-2H3
• InChIKey: SMOTUZNFUCPZSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)acetate
• IUPAC传统名: methyl 2-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)acetate
• 别名: methyl [1-(2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4764025
• LogD (pH = 7.4): 2.5832753
• Log P: 2.5848274
• 摩尔折射率: 78.4296 cm^3
• 极化性: 29.909147 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.92
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4