N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 472041
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c12c(c(c(s1)C(=O)NCC(N1CCCC1)c1occc1)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C18H20N4O3S/c1-11-14-16(23)20-10-21-18(14)26-15(11)17(24)19-9-12(13-5-4-8-25-13)22-6-2-3-7-22/h4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,19,24)(H,20,21,23)
• InChIKey: SMGMGBKBJPIKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.790647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.078399874
• LogD (pH = 7.4): 1.431221
• Log P: 1.6602857
• 摩尔折射率: 100.1993 cm^3
• 极化性: 36.661568 Å^3
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.6
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 5