2-({[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 710548
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(cc(n1)CC)NCc1[nH]c(=O)c2c(n1)cccc2)N1CCOCC1
• Canonical SMILES: CCc1cc(NCc2nc3ccccc3c(=O)[nH]2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c1-2-13-11-16(24-19(21-13)25-7-9-27-10-8-25)20-12-17-22-15-6-4-3-5-14(15)18(26)23-17/h3-6,11H,2,7-10,12H2,1H3,(H,20,21,24)(H,22,23,26)
• InChIKey: JEEYXNCJLCMSEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)-3H-quinazolin-4-one
• 别名: 2-{[(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)amino]methyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.656998
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.32709712
• LogD (pH = 7.4): 1.6498955
• Log P: 1.9919761
• 摩尔折射率: 106.7279 cm^3
• 极化性: 37.865784 Å^3
• 极化表面积: 91.74 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.32
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5