N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 537339
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(c(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c24-19(15-11-21-18(14-9-10-14)23-20(15)25)22-16-7-4-8-17(16)26-12-13-5-2-1-3-6-13/h1-3,5-6,11,14,16-17H,4,7-10,12H2,(H,22,24)(H,21,23,25)/t16-,17-/m1/s1
• InChIKey: HHYJQGXPSUOZNG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.895971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.803609
• LogD (pH = 7.4): 3.803478
• Log P: 3.8036125
• 摩尔折射率: 98.1539 cm^3
• 极化性: 37.319073 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.86
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6