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

• ChemBase编号: 401704
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c12c(c(c(s1)C(=O)NCC1Cc3c(OCC1)cccc3)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H19N3O3S/c1-11-15-17(23)21-10-22-19(15)26-16(11)18(24)20-9-12-6-7-25-14-5-3-2-4-13(14)8-12/h2-5,10,12H,6-9H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: OKZNWCFWYGKXDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-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: 5-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-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: 9.789443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.58278
• LogD (pH = 7.4): 2.5812657
• Log P: 2.5828285
• 摩尔折射率: 101.1373 cm^3
• 极化性: 37.070553 Å^3
• 极化表面积: 79.79 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: 2
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 3