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

• ChemBase编号: 729484
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c12c(sc(c1C)C(=O)NC(CN1CCOCC1)(C)C)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C17H24N4O3S/c1-11-12-15(18-10-20(4)16(12)23)25-13(11)14(22)19-17(2,3)9-21-5-7-24-8-6-21/h10H,5-9H2,1-4H3,(H,19,22)
• InChIKey: MZQFYQNPAVJEBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.844847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48695838
• LogD (pH = 7.4): 1.0950519
• Log P: 1.1123288
• 摩尔折射率: 99.0128 cm^3
• 极化性: 36.41592 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.54
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4