3-(2-cyclopentylethyl)-N,N-diethyl-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 395311
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c12c(sc(c1C)C(=O)N(CC)CC)ncn(c2=O)CCC1CCCC1
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(=O)n(cn2)CCC1CCCC1)CC
• InChI: InChI=1S/C19H27N3O2S/c1-4-21(5-2)19(24)16-13(3)15-17(25-16)20-12-22(18(15)23)11-10-14-8-6-7-9-14/h12,14H,4-11H2,1-3H3
• InChIKey: DYCMMJWXYLWRED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclopentylethyl)-N,N-diethyl-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 3-(2-cyclopentylethyl)-N,N-diethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 3-(2-cyclopentylethyl)-N,N-diethyl-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5885813
• LogD (pH = 7.4): 3.5886536
• Log P: 3.5886545
• 摩尔折射率: 103.0781 cm^3
• 极化性: 37.824356 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.56
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6