N,2,3,5-tetramethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 728297
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(Cc1nc(no1)c1ccncc1)C)C
• Canonical SMILES: Cc1cc(N(Cc2onc(n2)c2ccncc2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H19N7O/c1-11-9-16(25-18(20-11)12(2)13(3)22-25)24(4)10-15-21-17(23-26-15)14-5-7-19-8-6-14/h5-9H,10H2,1-4H3
• InChIKey: YJVAGUSDDGYTPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,3,5-tetramethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,2,3,5-tetramethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,2,3,5-tetramethyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6567466
• LogD (pH = 7.4): 2.6576047
• Log P: 2.6576157
• 摩尔折射率: 119.4896 cm^3
• 极化性: 36.58786 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.15
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4