4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 736997
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNc1nccc(n1)c1cnn(c1C)CCC
• InChI: InChI=1S/C18H24N6O/c1-4-6-14-10-15(25-23-14)11-20-18-19-8-7-17(22-18)16-12-21-24(9-5-2)13(16)3/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,19,20,22)
• InChIKey: LKWYATALDAPZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine
• 别名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(3-propylisoxazol-5-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.649433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0241554
• LogD (pH = 7.4): 3.0265899
• Log P: 3.0266213
• 摩尔折射率: 110.7035 cm^3
• 极化性: 37.506615 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.99
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 8