4-(2,4-dimethoxypyrimidin-5-yl)-N-[2-(dimethylamino)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 842462
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c2c3c(nc(c2)NCCN(C)C)[nH]cc3)c(nc(nc1)OC)OC
• Canonical SMILES: COc1nc(OC)ncc1c1cc(NCCN(C)C)nc2c1cc[nH]2
• InChI: InChI=1S/C17H22N6O2/c1-23(2)8-7-18-14-9-12(11-5-6-19-15(11)21-14)13-10-20-17(25-4)22-16(13)24-3/h5-6,9-10H,7-8H2,1-4H3,(H2,18,19,21)
• InChIKey: VSVJUPYPYJWBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethoxypyrimidin-5-yl)-N-[2-(dimethylamino)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(2,4-dimethoxypyrimidin-5-yl)-N-[2-(dimethylamino)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N'-[4-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,N-dimethylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.971177
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1135604
• LogD (pH = 7.4): 0.5774288
• Log P: 1.9892937
• 摩尔折射率: 98.453 cm^3
• 极化性: 38.21738 Å^3
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.27
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 7