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

• ChemBase编号: 651154
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: n1c(c(C(=O)N[C@@H]2[C@H](COC2)OCC)cnc1C1CC1)O
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C14H19N3O4/c1-2-21-11-7-20-6-10(11)16-13(18)9-5-15-12(8-3-4-8)17-14(9)19/h5,8,10-11H,2-4,6-7H2,1H3,(H,16,18)(H,15,17,19)/t10-,11-/m0/s1
• InChIKey: ASNDNHSMSGEJIM-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.893277
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3396478
• LogD (pH = 7.4): 1.339516
• Log P: 1.3396515
• 摩尔折射率: 75.2224 cm^3
• 极化性: 28.51924 Å^3
• 极化表面积: 93.57 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: 6
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.44
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 5