4-(4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine

• ChemBase编号: 414736
• 分子式: C19H24ClN7O
• 平均质量: 401.89316
• 单一同位素质量: 401.1730861
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CCN(c2c(c(ncn2)C)C)CC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCN(CC1)c1ncnc(c1C)C)Cl)C
• InChI: InChI=1S/C19H24ClN7O/c1-12-9-16(24-28-12)17-15(18(20)25(4)23-17)10-26-5-7-27(8-6-26)19-13(2)14(3)21-11-22-19/h9,11H,5-8,10H2,1-4H3
• InChIKey: HNIWEOVKASRYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine
• IUPAC传统名: 4-(4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine
• 别名: 4-(4-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2856314
• LogD (pH = 7.4): 2.6410034
• Log P: 2.6985693
• 摩尔折射率: 122.453 cm^3
• 极化性: 42.006413 Å^3
• 极化表面积: 76.11 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: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.28
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 4