N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 537264
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)c1oc(cc1)Cn1nccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cccn1)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C17H15N5O3S/c1-21(10-14-19-12-5-8-26-15(12)16(23)20-14)17(24)13-4-3-11(25-13)9-22-7-2-6-18-22/h2-8H,9-10H2,1H3,(H,19,20,23)
• InChIKey: IZGNGJGBUCAANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-methyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

Provided by Chembridge

• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.37

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.967192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79117244
• LogD (pH = 7.4): 0.7813041
• Log P: 0.7914701
• 摩尔折射率: 108.4349 cm^3
• 极化性: 34.944347 Å^3
• 极化表面积: 92.73 Å^2