N6-cyclohexyl-N2-[2-methyl-4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine

• ChemBase编号: 313213
• 分子式: C22H29N7O
• 平均质量: 407.51196
• 单一同位素质量: 407.24335858
• SMILES: c1(ccc(c(c1)C)Nc1nc2c(c(n1)NC1CCCCC1)nc[nH]2)N1CCOCC1
• Canonical SMILES: Cc1cc(ccc1Nc1nc(NC2CCCCC2)c2c(n1)[nH]cn2)N1CCOCC1
• InChI: InChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)
• InChIKey: OVJBNYKNHXJGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclohexyl-N2-[2-methyl-4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine
• IUPAC传统名: N6-cyclohexyl-N2-[2-methyl-4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine
• 别名: MPI-0479605

登记号

• CAS号: 1246529-32-7

理论计算性质

• Acid pKa: 9.70904
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.091052
• LogD (pH = 7.4): 4.0897107
• Log P: 4.0916386
• 摩尔折射率: 120.0834 cm^3
• 极化性: 44.6173 Å^3
• 极化表面积: 90.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: Kinesin

产品相关信息

• 成盐信息: Free Base