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

• ChemBase编号: 679924
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(cc(nc1N)NCCc1[nH]c(=O)c2c(n1)cccc2)N1CCOCC1
• Canonical SMILES: Nc1nc(NCCc2nc3ccccc3c(=O)[nH]2)cc(n1)N1CCOCC1
• InChI: InChI=1S/C18H21N7O2/c19-18-23-15(11-16(24-18)25-7-9-27-10-8-25)20-6-5-14-21-13-4-2-1-3-12(13)17(26)22-14/h1-4,11H,5-10H2,(H,21,22,26)(H3,19,20,23,24)
• InChIKey: BNBOOCBEAMCIFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.896787
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.2131129
• LogD (pH = 7.4): 1.0236659
• Log P: 1.1626143
• 摩尔折射率: 107.2228 cm^3
• 极化性: 37.25882 Å^3
• 极化表面积: 117.76 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: 3
• Log P: 1.31
• LOG S: -3.0
• 极化表面积: 122.05 Å^2
• 可自由旋转的化学键: 5