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

• ChemBase编号: 507471
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c1(c(c2c(s1)nc[nH]c2=O)C)C(=O)N(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1sc2c(c1C)c(=O)[nH]cn2)C(C)C
• InChI: InChI=1S/C16H19N5O3S/c1-5-10-19-20-11(24-10)6-21(8(2)3)16(23)13-9(4)12-14(22)17-7-18-15(12)25-13/h7-8H,5-6H2,1-4H3,(H,17,18,22)
• InChIKey: KWQMSJVVPKWTBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.789003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99105203
• LogD (pH = 7.4): 0.98953074
• Log P: 0.9910958
• 摩尔折射率: 95.9624 cm^3
• 极化性: 34.114647 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.81
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5