2-({[(3-hydroxypyrrolidin-3-yl)methyl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 861923
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(CC1(CCNC1)O)C
• Canonical SMILES: CN(CC1(O)CNCC1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H20N4O2/c1-19(10-15(21)6-7-16-9-15)8-13-17-12-5-3-2-4-11(12)14(20)18-13/h2-5,16,21H,6-10H2,1H3,(H,17,18,20)
• InChIKey: HLTQUAVRXQCZMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.613207
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.954251
• LogD (pH = 7.4): -3.3171937
• Log P: -1.4416519
• 摩尔折射率: 82.2918 cm^3
• 极化性: 30.82106 Å^3
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.34
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4