4-ethyl-N,N-dimethyl-6-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2-amine

• ChemBase编号: 467596
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(nc(c2c3c(nc(c2)NC2CCNCC2)[nH]cc3)cc(n1)CC)N(C)C
• Canonical SMILES: CCc1nc(nc(c1)c1cc(NC2CCNCC2)nc2c1cc[nH]2)N(C)C
• InChI: InChI=1S/C20H27N7/c1-4-13-11-17(25-20(24-13)27(2)3)16-12-18(23-14-5-8-21-9-6-14)26-19-15(16)7-10-22-19/h7,10-12,14,21H,4-6,8-9H2,1-3H3,(H2,22,23,26)
• InChIKey: WQGRFSJANLLBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,N-dimethyl-6-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N,N-dimethyl-6-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-2-amine
• 别名: 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.839219
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.69471806
• LogD (pH = 7.4): 0.16362132
• Log P: 2.6610925
• 摩尔折射率: 110.6254 cm^3
• 极化性: 42.735687 Å^3
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.18
• LOG S: -3.57
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 5