4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine

• ChemBase编号: 641131
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(c(nn(c1)C)C)c1nc(N2C(c3nonc3C)CCC2)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N1CCCC1c1nonc1C)C
• InChI: InChI=1S/C16H19N7O/c1-10-12(9-22(3)19-10)13-6-7-17-16(18-13)23-8-4-5-14(23)15-11(2)20-24-21-15/h6-7,9,14H,4-5,8H2,1-3H3
• InChIKey: QTTNLNLIOLORLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5713366
• LogD (pH = 7.4): 1.5727673
• Log P: 1.5727855
• 摩尔折射率: 101.6948 cm^3
• 极化性: 34.08328 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.95
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 3