N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(quinazolin-4-yl)piperazin-1-yl]acetamide

• ChemBase编号: 754715
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCN(CC1)c1ncnc2c1cccc2)C
• InChI: InChI=1S/C21H27N7O/c1-4-28-16(3)20(15(2)25-28)24-19(29)13-26-9-11-27(12-10-26)21-17-7-5-6-8-18(17)22-14-23-21/h5-8,14H,4,9-13H2,1-3H3,(H,24,29)
• InChIKey: QCFJKHGDRWBUDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(quinazolin-4-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[4-(quinazolin-4-yl)piperazin-1-yl]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.426397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5410532
• LogD (pH = 7.4): 1.9931335
• Log P: 2.0025682
• 摩尔折射率: 127.3478 cm^3
• 极化性: 43.758606 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.59
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5