2-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 3852
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: C(N)c1cc(c2nc(N)[nH]c(=O)c2c1)CSc1ccccc1
• Canonical SMILES: NCc1cc(CSc2ccccc2)c2c(c1)c(=O)[nH]c(n2)N
• InChI: InChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)
• InChIKey: CBFXRTSHUMEYKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]-3H-quinazolin-4-one
• 别名: 2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One

登记号

• PubChem SID: 46507865; 160967289
• PubChem CID: 6323390

理论计算性质

JChem

• Acid pKa: 11.392187
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2539543
• LogD (pH = 7.4): 0.07290603
• Log P: 1.8717424
• 摩尔折射率: 92.0828 cm^3
• 极化性: 33.95317 Å^3
• 极化表面积: 93.5 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: 1.64
• LOG S: -3.83
• 溶解度: 4.62e-02 g/l

详细说明

DrugBank - DB04239

Drug information: experimental