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

• ChemBase编号: 710336
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1c(onc1c1cnccc1)C(Nc1nc(c2c(nc(cc2)C)C)ccn1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NC(c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H19N7O/c1-12-6-7-16(13(2)23-12)17-8-10-22-20(25-17)24-14(3)19-26-18(27-28-19)15-5-4-9-21-11-15/h4-11,14H,1-3H3,(H,22,24,25)
• InChIKey: BMNVDBVGLDSZKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4756
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.256109
• LogD (pH = 7.4): 2.7422142
• Log P: 2.7537315
• 摩尔折射率: 116.9562 cm^3
• 极化性: 41.029327 Å^3
• 极化表面积: 102.51 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: 7
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.55
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 5