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

• ChemBase编号: 483726
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12c(sc(c1C)C(=O)NCCc1nc3c([nH]1)cccc3)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H17N5O2S/c1-10-14-17(20-9-23(2)18(14)25)26-15(10)16(24)19-8-7-13-21-11-5-3-4-6-12(11)22-13/h3-6,9H,7-8H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: MIDMRHILCIDHMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.799043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7091992
• LogD (pH = 7.4): 1.932097
• Log P: 1.9359435
• 摩尔折射率: 100.4117 cm^3
• 极化性: 37.720707 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.16
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4