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

• ChemBase编号: 783975
• 分子式: C14H15N5O2S2
• 平均质量: 349.4312
• 单一同位素质量: 349.06671675
• SMILES: c12c(sc(c1C)C(=O)N(Cc1c(nns1)C)C)ncn(c2=O)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)Cc1snnc1C
• InChI: InChI=1S/C14H15N5O2S2/c1-7-10-12(15-6-19(4)13(10)20)22-11(7)14(21)18(3)5-9-8(2)16-17-23-9/h6H,5H2,1-4H3
• InChIKey: HMJDKEUVCDMDAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4157023
• LogD (pH = 7.4): 1.415729
• Log P: 1.4157294
• 摩尔折射率: 91.0451 cm^3
• 极化性: 32.2697 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.91
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3