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

• ChemBase编号: 503720
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(n[nH]c2c1c(ccc2)C)c1c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1cc(c2c(n1)[nH]cc2)c1n[nH]c2c1c(C)ccc2)C
• InChI: InChI=1S/C19H22N6/c1-12-5-4-6-15-17(12)18(24-23-15)14-11-16(20-9-10-25(2)3)22-19-13(14)7-8-21-19/h4-8,11H,9-10H2,1-3H3,(H,23,24)(H2,20,21,22)
• InChIKey: DJESGDHDOMOVNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.944887
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.08729949
• LogD (pH = 7.4): 1.7704642
• Log P: 3.1772366
• 摩尔折射率: 103.2871 cm^3
• 极化性: 41.151356 Å^3
• 极化表面积: 72.63 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: 3
• 质子供体: 3
• Log P: 3.26
• LOG S: -4.53
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5