N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 414213
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)C1(COC)CCC1)c(c(s2)C)C
• Canonical SMILES: COCC1(CCC1)C(=O)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H23N3O3S/c1-10-11(2)24-15-13(10)14(21)19-12(20-15)5-8-18-16(22)17(9-23-3)6-4-7-17/h4-9H2,1-3H3,(H,18,22)(H,19,20,21)
• InChIKey: MMCUCIUBCUACGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-(2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.52671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1526742
• LogD (pH = 7.4): 2.150957
• Log P: 2.1536248
• 摩尔折射率: 94.2831 cm^3
• 极化性: 35.00147 Å^3
• 极化表面积: 79.79 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: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.73
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 6