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

• ChemBase编号: 759426
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(noc1CN(c1nc(nc(c1)C)CCC)C)c1cnccc1
• Canonical SMILES: CCCc1nc(cc(n1)C)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H20N6O/c1-4-6-14-19-12(2)9-15(20-14)23(3)11-16-21-17(22-24-16)13-7-5-8-18-10-13/h5,7-10H,4,6,11H2,1-3H3
• InChIKey: DODGXJRFGYTBEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2389004
• LogD (pH = 7.4): 3.4031894
• Log P: 3.4926214
• 摩尔折射率: 103.7181 cm^3
• 极化性: 34.658955 Å^3
• 极化表面积: 80.83 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: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.67
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6