N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 455122
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1cnc(nc1)CC)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-2-18-20-11-15(12-21-18)19(23)22-16-9-6-10-17(16)24-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,16-17H,2,6,9-10,13H2,1H3,(H,22,23)/t16-,17-/m1/s1
• InChIKey: VFABETDJGPOQQW-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.274118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7404482
• LogD (pH = 7.4): 2.7404602
• Log P: 2.7404609
• 摩尔折射率: 93.0872 cm^3
• 极化性: 35.58383 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.55
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6