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

• ChemBase编号: 400719
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OCC)c(nc(nc1)C)C
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C13H19N3O3/c1-4-19-12-7-18-6-11(12)16-13(17)10-5-14-9(3)15-8(10)2/h5,11-12H,4,6-7H2,1-3H3,(H,16,17)/t11-,12-/m0/s1
• InChIKey: BNKCQTMNIAGBHV-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.650132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1719997
• LogD (pH = 7.4): -0.17174582
• Log P: -0.17174235
• 摩尔折射率: 70.1203 cm^3
• 极化性: 26.671095 Å^3
• 极化表面积: 73.34 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: 0.79
• LOG S: -1.81
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4