2-(5-methyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1H-pyrazol-1-yl)-4-(5-methylfuran-2-yl)pyrimidine

• ChemBase编号: 353892
• 分子式: C27H28N6O2
• 平均质量: 468.55022
• 单一同位素质量: 468.22737417
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C27H28N6O2/c1-20-10-11-25(35-20)24-12-13-28-27(30-24)33-21(2)23(19-29-33)26(34)32-17-15-31(16-18-32)14-6-9-22-7-4-3-5-8-22/h3-13,19H,14-18H2,1-2H3/b9-6+
• InChIKey: CXNAMAVSAZLIFO-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1H-pyrazol-1-yl)-4-(5-methylfuran-2-yl)pyrimidine
• IUPAC传统名: 2-(5-methyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyrazol-1-yl)-4-(5-methylfuran-2-yl)pyrimidine
• 别名: 4-(5-methyl-2-furyl)-2-[5-methyl-4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-1H-pyrazol-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9144156
• LogD (pH = 7.4): 3.7523391
• Log P: 3.7862856
• 摩尔折射率: 138.3376 cm^3
• 极化性: 52.269176 Å^3
• 极化表面积: 80.29 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: 7
• 质子供体: 0
• Log P: 4.35
• LOG S: -5.71
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6