5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 4487
• 分子式: C21H15ClN6O2S
• 平均质量: 450.9008
• 单一同位素质量: 450.06657243
• SMILES: COc1ccccc1n1c(=O)c2c(Cl)cccc2nc1CSc1c2nc[nH]c2ncn1
• Canonical SMILES: COc1ccccc1n1c(CSc2ncnc3c2nc[nH]3)nc2c(c1=O)c(Cl)ccc2
• InChI: InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
• InChIKey: UMMYTDJYDSTEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]quinazolin-4-one
• 别名: 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE

登记号

• PubChem SID: 99443302; 160967919
• PubChem CID: 6852165

理论计算性质

JChem

• Acid pKa: 9.9133835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3945866
• LogD (pH = 7.4): 3.4157827
• Log P: 3.417574
• 摩尔折射率: 121.5785 cm^3
• 极化性: 45.567734 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.74
• LOG S: -4.85
• 溶解度: 6.41e-03 g/l

详细说明

DrugBank - DB06831

Drug information: experimental