2-[4-({4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]-1,3-oxazol-2-yl}methyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 527027
• 分子式: C24H29N7O2
• 平均质量: 447.53276
• 单一同位素质量: 447.2382732
• SMILES: c1(C(=O)N2[C@H](CN(CC2)C)c2ccccc2)nc(oc1)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C24H29N7O2/c1-28-10-15-31(21(16-28)19-6-3-2-4-7-19)23(32)20-18-33-22(27-20)17-29-11-13-30(14-12-29)24-25-8-5-9-26-24/h2-9,18,21H,10-17H2,1H3/t21-/m1/s1
• InChIKey: NXLUFSZJTWHSLR-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]-1,3-oxazol-2-yl}methyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 2-[4-({4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]-1,3-oxazol-2-yl}methyl)piperazin-1-yl]pyrimidine
• 别名: 2-{4-[(4-{[(2S)-4-methyl-2-phenyl-1-piperazinyl]carbonyl}-1,3-oxazol-2-yl)methyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.46824008
• LogD (pH = 7.4): 1.6761566
• Log P: 1.7384183
• 摩尔折射率: 126.6287 cm^3
• 极化性: 47.70392 Å^3
• 极化表面积: 81.84 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: 7
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.43
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 5