4-hydroxy-N-[(1R,2S)-2-phenylcyclopropyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 392107
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1c(nc(nc1)CSc1ccccc1)O
• Canonical SMILES: Oc1nc(CSc2ccccc2)ncc1C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H19N3O2S/c25-20(23-18-11-16(18)14-7-3-1-4-8-14)17-12-22-19(24-21(17)26)13-27-15-9-5-2-6-10-15/h1-10,12,16,18H,11,13H2,(H,23,25)(H,22,24,26)/t16-,18+/m0/s1
• InChIKey: QWXRIUHBPXPNLV-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(1R,2S)-2-phenylcyclopropyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(1R,2S)-2-phenylcyclopropyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(1R*,2S*)-2-phenylcyclopropyl]-2-[(phenylthio)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.623121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5363564
• LogD (pH = 7.4): 4.536108
• Log P: 4.53636
• 摩尔折射率: 107.7994 cm^3
• 极化性: 40.85101 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: 3.48
• LOG S: -4.92
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6