4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1R,2S)-2-phenylcyclopropyl]pyrimidine-5-carboxamide

• ChemBase编号: 722016
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N[C@H]2[C@@H](C2)c2ccccc2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C18H16N4O2S/c1-10-20-15(9-25-10)16-19-8-13(18(24)22-16)17(23)21-14-7-12(14)11-5-3-2-4-6-11/h2-6,8-9,12,14H,7H2,1H3,(H,21,23)(H,19,22,24)/t12-,14+/m0/s1
• InChIKey: DLXIVEMKVMMDPA-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1R,2S)-2-phenylcyclopropyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1R,2S)-2-phenylcyclopropyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1R*,2S*)-2-phenylcyclopropyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.593095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5613668
• LogD (pH = 7.4): 3.5611
• Log P: 3.5613701
• 摩尔折射率: 105.4578 cm^3
• 极化性: 36.225777 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.52
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4