6-(aminomethyl)-2-methyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 449484
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: n1c(noc1CCNc1nc(nc(c1)CN)C)c1cnccc1
• Canonical SMILES: NCc1cc(NCCc2onc(n2)c2cccnc2)nc(n1)C
• InChI: InChI=1S/C15H17N7O/c1-10-19-12(8-16)7-13(20-10)18-6-4-14-21-15(22-23-14)11-3-2-5-17-9-11/h2-3,5,7,9H,4,6,8,16H2,1H3,(H,18,19,20)
• InChIKey: PHYUWWJQUYJNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-methyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-2-methyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine
• 别名: 6-(aminomethyl)-2-methyl-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7309726
• LogD (pH = 7.4): -0.04119826
• Log P: 1.0589081
• 摩尔折射率: 98.3145 cm^3
• 极化性: 32.508953 Å^3
• 极化表面积: 115.64 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: 2
• Log P: 0.69
• LOG S: -1.05
• 极化表面积: 115.64 Å^2
• 可自由旋转的化学键: 6