5-methyl-6-phenylquinazoline-2,4-diamine

• ChemBase编号: 5940
• 分子式: C15H14N4
• 平均质量: 250.29846
• 单一同位素质量: 250.12184647
• SMILES: c12c(c(nc(n1)N)N)c(c(cc2)c1ccccc1)C
• Canonical SMILES: Nc1nc(N)c2c(n1)ccc(c2C)c1ccccc1
• InChI: InChI=1S/C15H14N4/c1-9-11(10-5-3-2-4-6-10)7-8-12-13(9)14(16)19-15(17)18-12/h2-8H,1H3,(H4,16,17,18,19)
• InChIKey: HUCOXWPHDFINIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-phenylquinazoline-2,4-diamine
• IUPAC传统名: 5-methyl-6-phenylquinazoline-2,4-diamine
• 别名: 5-methyl-6-phenylquinazoline-2,4-diamine

登记号

• PubChem SID: 160969365; 99444788
• PubChem CID: 25271556

理论计算性质

JChem

• Acid pKa: 17.007004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5675095
• LogD (pH = 7.4): 2.8337073
• Log P: 3.2011008
• 摩尔折射率: 78.6382 cm^3
• 极化性: 31.146494 Å^3
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.64
• LOG S: -3.74
• 溶解度: 4.55e-02 g/l

详细说明

DrugBank - DB08317

Drug information: experimental