2-cyclopropyl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrimidine-5-carboxamide

• ChemBase编号: 652894
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N(C(=O)c1cnc(nc1)C1CC1)[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c26-20(16-9-5-2-6-10-16)19(15-7-3-1-4-8-15)25-22(27)18-13-23-21(24-14-18)17-11-12-17/h1-10,13-14,17,19-20,26H,11-12H2,(H,25,27)/t19-,20+/m0/s1
• InChIKey: ILTHTCMOUHULNA-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.098833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1643302
• LogD (pH = 7.4): 3.1643362
• Log P: 3.1643372
• 摩尔折射率: 103.5789 cm^3
• 极化性: 39.576042 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 2.82
• LOG S: -4.23
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6