6-ethyl-5-phenylpyrimidine-2,4-diamine

• ChemBase编号: 5219
• 分子式: C12H14N4
• 平均质量: 214.26636
• 单一同位素质量: 214.12184647
• SMILES: n1c(nc(c(c1N)c1ccccc1)CC)N
• Canonical SMILES: CCc1nc(N)nc(c1c1ccccc1)N
• InChI: InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
• InChIKey: XREDUPOVEQDQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-5-phenylpyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-5-phenylpyrimidine-2,4-diamine
• 别名: 6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE

登记号

• PubChem SID: 99444048; 160968648
• PubChem CID: 93114

理论计算性质

JChem

• Acid pKa: 17.224907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3685666
• LogD (pH = 7.4): 1.6294575
• Log P: 2.1442585
• 摩尔折射率: 66.7372 cm^3
• 极化性: 25.392525 Å^3
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.13
• LOG S: -2.44
• 溶解度: 7.71e-01 g/l

详细说明

DrugBank - DB07577

Drug information: experimental