N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 383295
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S1(=O)(=O)CC(CNC(=O)c2c(nc(nc2)c2cc(ccc2)C)O)CC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H19N3O4S/c1-11-3-2-4-13(7-11)15-18-9-14(17(22)20-15)16(21)19-8-12-5-6-25(23,24)10-12/h2-4,7,9,12H,5-6,8,10H2,1H3,(H,19,21)(H,18,20,22)
• InChIKey: GFFBSNOBPICKJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792496
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8804876
• LogD (pH = 7.4): 1.8803203
• Log P: 1.8804911
• 摩尔折射率: 105.3923 cm^3
• 极化性: 36.71701 Å^3
• 极化表面积: 109.25 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: 6
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.51
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 4