N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 768372
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(c1cnc(nc1)NCC)N[C@H]1[C@H](OCc2ccccc2)CCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@@H]1CCCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-2-21-20-22-12-16(13-23-20)19(25)24-17-10-6-7-11-18(17)26-14-15-8-4-3-5-9-15/h3-5,8-9,12-13,17-18H,2,6-7,10-11,14H2,1H3,(H,24,25)(H,21,22,23)/t17-,18-/m1/s1
• InChIKey: BIDACEQMCQLATG-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.787387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7243009
• LogD (pH = 7.4): 2.724389
• Log P: 2.7243905
• 摩尔折射率: 103.3253 cm^3
• 极化性: 38.643204 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.01
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7