N-[(1R,2S)-2-phenylcyclopropyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 356296
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C22H24N6O2/c29-21(26-18-13-17(18)16-5-2-1-3-6-16)19-15-30-20(25-19)14-27-9-11-28(12-10-27)22-23-7-4-8-24-22/h1-8,15,17-18H,9-14H2,(H,26,29)/t17-,18+/m0/s1
• InChIKey: IIFQVYLHTRQOQZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-phenylcyclopropyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-phenylcyclopropyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[(1R*,2S*)-2-phenylcyclopropyl]-2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.357059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6767762
• LogD (pH = 7.4): 1.8450911
• Log P: 1.8477238
• 摩尔折射率: 113.1769 cm^3
• 极化性: 42.501656 Å^3
• 极化表面积: 87.39 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -4.75
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6