1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

• ChemBase编号: 3637
• 分子式: C14H20BrN5O2
• 平均质量: 370.2449
• 单一同位素质量: 369.08003691
• SMILES: C1(N=C(N=C(N1OCCCOc1ccc(cc1)Br)N)N)(C)C
• Canonical SMILES: NC1=NC(N(C(=N1)N)OCCCOc1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)
• InChIKey: MPXYCOHVHSXSDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
• IUPAC传统名: @bromo-WR99210
• 别名: Bromo-WR99210

登记号

• PubChem SID: 46508250; 160967075
• PubChem CID: 2429

理论计算性质

JChem

• Acid pKa: 19.99937
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.13246278
• LogD (pH = 7.4): 1.3320787
• Log P: 1.7561467
• 摩尔折射率: 87.5289 cm^3
• 极化性: 33.440887 Å^3
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.9
• LOG S: -3.95
• 溶解度: 4.12e-02 g/l

详细说明

DrugBank - DB04007

Drug information: experimental