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

• ChemBase编号: 763649
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nc(nc(c1)N1CCN(Cc2cc(no2)C(C)C)CC1)C)n1nccc1
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)N1CCN(CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C19H25N7O/c1-14(2)17-11-16(27-23-17)13-24-7-9-25(10-8-24)18-12-19(22-15(3)21-18)26-6-4-5-20-26/h4-6,11-12,14H,7-10,13H2,1-3H3
• InChIKey: DCQGXXKMKKSQFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.5794106
• LogD (pH = 7.4): 3.1915548
• Log P: 3.2825565
• 摩尔折射率: 106.5391 cm^3
• 极化性: 38.88496 Å^3
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6

Provided by Chembridge

• 质子供体: 0
• Log P: 2.25
• LOG S: -2.79
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6