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

• ChemBase编号: 331852
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(c1cnc(nc1)NCC)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-2-20-19-21-11-15(12-22-19)18(24)23-16-9-6-10-17(16)25-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,16-17H,2,6,9-10,13H2,1H3,(H,23,24)(H,20,21,22)/t16-,17-/m1/s1
• InChIKey: FKSRXJIJNFOHKD-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.05
• LOG S: -3.43
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 98.7243 cm^3
• 极化性: 36.803436 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
• Acid pKa: 13.787387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2797322
• LogD (pH = 7.4): 2.2798204
• Log P: 2.2798219