N-(2,2-dimethyloxan-4-yl)-N-ethyl-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 529941
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(C2CC(OCC2)(C)C)CC)cn1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1csc(n1)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H24N4O3S/c1-5-22(12-6-7-25-18(3,4)8-12)17(24)13-9-19-15(21-16(13)23)14-10-26-11(2)20-14/h9-10,12H,5-8H2,1-4H3,(H,19,21,23)
• InChIKey: YEASNFNGOONOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.582257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6525707
• LogD (pH = 7.4): 2.6522968
• Log P: 2.652574
• 摩尔折射率: 110.8578 cm^3
• 极化性: 38.405975 Å^3
• 极化表面积: 88.44 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: 1
• Log P: 1.14
• LOG S: -2.92
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4