4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-2-amine

• ChemBase编号: 592522
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H18N8O/c1-12-13(11-26(2)24-12)14-6-9-20-18(22-14)21-10-7-16-23-17(25-27-16)15-5-3-4-8-19-15/h3-6,8-9,11H,7,10H2,1-2H3,(H,20,21,22)
• InChIKey: JJEFNXVZHDEYTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.363124
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1804345
• LogD (pH = 7.4): 2.1828642
• Log P: 2.1828952
• 摩尔折射率: 123.2585 cm^3
• 极化性: 38.666603 Å^3
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.7
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 6