5-ethyl-4-methyl-6-[4-(quinazolin-4-yl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 558415
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(nc(nc(c1CC)C)N)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCN(CC1)c1ncnc2c1cccc2)N
• InChI: InChI=1S/C19H23N7/c1-3-14-13(2)23-19(20)24-18(14)26-10-8-25(9-11-26)17-15-6-4-5-7-16(15)21-12-22-17/h4-7,12H,3,8-11H2,1-2H3,(H2,20,23,24)
• InChIKey: IGACLYKOHCTQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-methyl-6-[4-(quinazolin-4-yl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-methyl-6-[4-(quinazolin-4-yl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 5-ethyl-4-methyl-6-(4-quinazolin-4-ylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.740017
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6479607
• LogD (pH = 7.4): 2.989379
• Log P: 3.4759712
• 摩尔折射率: 105.9491 cm^3
• 极化性: 39.27339 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.73
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 3