N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 589369
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OCC)c(nc(nc1)C(C)C)C
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C15H23N3O3/c1-5-21-13-8-20-7-12(13)18-15(19)11-6-16-14(9(2)3)17-10(11)4/h6,9,12-13H,5,7-8H2,1-4H3,(H,18,19)/t12-,13-/m0/s1
• InChIKey: BHHAGQYZRHLPRK-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-isopropyl-4-methylpyrimidine-5-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-isopropyl-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.612469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0137738
• LogD (pH = 7.4): 1.0138874
• Log P: 1.0138891
• 摩尔折射率: 79.3217 cm^3
• 极化性: 30.33249 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.71
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5