N-[(1R,2S)-2-phenylcyclopropyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 636795
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N[C@@H]1C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C17H20N4O/c1-11(2)20-17-18-9-13(10-19-17)16(22)21-15-8-14(15)12-6-4-3-5-7-12/h3-7,9-11,14-15H,8H2,1-2H3,(H,21,22)(H,18,19,20)/t14-,15+/m0/s1
• InChIKey: MWRPGUREUZNEAO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-phenylcyclopropyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-[(1R,2S)-2-phenylcyclopropyl]pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-[(1R*,2S*)-2-phenylcyclopropyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.786097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.013257
• LogD (pH = 7.4): 2.013339
• Log P: 2.0133402
• 摩尔折射率: 87.7824 cm^3
• 极化性: 32.426826 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.74
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5