2-({[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 558566
• 分子式: C20H18N4OS
• 平均质量: 362.44812
• 单一同位素质量: 362.12013222
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNc1nc2c(c(c1)C)ccc(c2)SC
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H18N4OS/c1-12-9-18(23-17-10-13(26-2)7-8-14(12)17)21-11-19-22-16-6-4-3-5-15(16)20(25)24-19/h3-10H,11H2,1-2H3,(H,21,23)(H,22,24,25)
• InChIKey: FOAZMQUVPZTGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}methyl)-3H-quinazolin-4-one
• 别名: 2-({[4-methyl-7-(methylthio)quinolin-2-yl]amino}methyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.654099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4768436
• LogD (pH = 7.4): 3.8059294
• Log P: 3.8145442
• 摩尔折射率: 109.1175 cm^3
• 极化性: 40.822178 Å^3
• 极化表面积: 66.38 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: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.66
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4