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

• ChemBase编号: 795352
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCc1onc(c1)CC
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCc1onc(c1)CC
• InChI: InChI=1S/C17H22N6O/c1-4-8-23-12(3)15(11-20-23)16-6-7-18-17(21-16)19-10-14-9-13(5-2)22-24-14/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,18,19,21)
• InChIKey: HEYODHRDDCBICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)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): 2.5795867
• LogD (pH = 7.4): 2.5820212
• Log P: 2.5820527
• 摩尔折射率: 106.1025 cm^3
• 极化性: 35.665516 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.43
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7