1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-4-amine

• ChemBase编号: 508274
• 分子式: C25H30N8O
• 平均质量: 458.5587
• 单一同位素质量: 458.25425762
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(CC1)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C25H30N8O/c1-3-34-20-6-7-22-21(15-20)17(2)28-25(29-22)33-13-9-19(10-14-33)27-12-8-23-30-24(32-31-23)18-5-4-11-26-16-18/h4-7,11,15-16,19,27H,3,8-10,12-14H2,1-2H3,(H,30,31,32)
• InChIKey: BZTXUJBDMZOBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}piperidin-4-amine
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 9.075159
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.29625803
• LogD (pH = 7.4): 0.7939335
• Log P: 2.2165253
• 摩尔折射率: 143.8895 cm^3
• 极化性: 51.82386 Å^3
• 极化表面积: 104.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.92
• LOG S: -6.59
• 极化表面积: 104.74 Å^2
• 可自由旋转的化学键: 6