6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine

• ChemBase编号: 4621
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc(nc(c1c1ccc2c(c1)n(CCCOC)c1ccccc21)CC)N)N
• Canonical SMILES: COCCCn1c2ccccc2c2c1cc(cc2)c1c(N)nc(nc1CC)N
• InChI: InChI=1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)
• InChIKey: MLSVRCGEBXIIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-5-[9-(3-methoxypropyl)carbazol-2-yl]pyrimidine-2,4-diamine
• 别名: 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE

登记号

• PubChem SID: 160968053; 99443438
• PubChem CID: 6914626

理论计算性质

JChem

• Acid pKa: 17.179077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7257627
• LogD (pH = 7.4): 2.9899857
• Log P: 3.4985588
• 摩尔折射率: 114.957 cm^3
• 极化性: 46.167866 Å^3
• 极化表面积: 91.98 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: 4.03
• LOG S: -4.38
• 溶解度: 1.58e-02 g/l

详细说明

DrugBank - DB06967

Drug information: experimental