2-(3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase编号: 438681
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: [nH]1c(nc2c(c1=O)CCCC2)c1cc(CN(Cc2nccs2)C)ccc1
• Canonical SMILES: CN(Cc1nccs1)Cc1cccc(c1)c1nc2CCCCc2c(=O)[nH]1
• InChI: InChI=1S/C20H22N4OS/c1-24(13-18-21-9-10-26-18)12-14-5-4-6-15(11-14)19-22-17-8-3-2-7-16(17)20(25)23-19/h4-6,9-11H,2-3,7-8,12-13H2,1H3,(H,22,23,25)
• InChIKey: JDIPELSCMLLHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC传统名: 2-(3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• 别名: 2-(3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenyl)-5,6,7,8-tetrahydro-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.018357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6795107
• LogD (pH = 7.4): 2.7658954
• Log P: 2.843908
• 摩尔折射率: 105.2099 cm^3
• 极化性: 39.69813 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5