3,5-dimethyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 709986
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c12c(sc(c1C)C(=O)NCC1Cc3c(OCC1)cccc3)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H21N3O3S/c1-12-16-19(22-11-23(2)20(16)25)27-17(12)18(24)21-10-13-7-8-26-15-6-4-3-5-14(15)9-13/h3-6,11,13H,7-10H2,1-2H3,(H,21,24)
• InChIKey: WCCCHRJRHRGGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 3,5-dimethyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 3,5-dimethyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.612798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8064682
• LogD (pH = 7.4): 2.806504
• Log P: 2.8065047
• 摩尔折射率: 106.034 cm^3
• 极化性: 38.903187 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.28
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3