3,6-dimethyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 552901
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c12c(c(nc(n1)C)NCCCc1n3c(nn1)cccc3)c(no2)C
• Canonical SMILES: Cc1nc(NCCCc2nnc3n2cccc3)c2c(n1)onc2C
• InChI: InChI=1S/C16H17N7O/c1-10-14-15(18-11(2)19-16(14)24-22-10)17-8-5-7-13-21-20-12-6-3-4-9-23(12)13/h3-4,6,9H,5,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: HLLPMGVUXWTZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.006199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0933462
• LogD (pH = 7.4): 1.0947411
• Log P: 1.0947589
• 摩尔折射率: 93.6564 cm^3
• 极化性: 33.193478 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.26
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 5