6-[2-(furan-2-yl)azepane-1-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 557399
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c12c(sc(c1C)C(=O)N1C(c3occc3)CCCCC1)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C19H21N3O3S/c1-12-15-17(20-11-21(2)18(15)23)26-16(12)19(24)22-9-5-3-4-7-13(22)14-8-6-10-25-14/h6,8,10-11,13H,3-5,7,9H2,1-2H3
• InChIKey: YWEPSCGEIXLZHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(furan-2-yl)azepane-1-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[2-(furan-2-yl)azepane-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-{[2-(2-furyl)azepan-1-yl]carbonyl}-3,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9781027
• LogD (pH = 7.4): 2.9781303
• Log P: 2.9781306
• 摩尔折射率: 101.1756 cm^3
• 极化性: 36.96155 Å^3
• 极化表面积: 66.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.84
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 2