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

• ChemBase编号: 400861
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1c(noc1C(Nc1nc(c2c(nc(cc2)C)C)ccn1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NC(c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C20H19N7O/c1-12-7-8-15(13(2)23-12)16-9-11-22-20(25-16)24-14(3)19-26-18(27-28-19)17-6-4-5-10-21-17/h4-11,14H,1-3H3,(H,22,24,25)
• InChIKey: HMTIROBMLRYWMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.47556
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.648996
• LogD (pH = 7.4): 3.1294007
• Log P: 3.1408446
• 摩尔折射率: 116.5842 cm^3
• 极化性: 41.037525 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: 2.66
• LOG S: -4.19
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 5