4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 819975
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n1c(cc(nc1N)c1c2c(n(cc2)C)ncc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C17H21N7/c1-22-7-9-24(10-8-22)15-11-14(20-17(18)21-15)12-3-5-19-16-13(12)4-6-23(16)2/h3-6,11H,7-10H2,1-2H3,(H2,18,20,21)
• InChIKey: KJFVQZLSCMGRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2-amine
• 别名: 4-(4-methylpiperazin-1-yl)-6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.703915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8689968
• LogD (pH = 7.4): 1.5357645
• Log P: 1.9545199
• 摩尔折射率: 96.704 cm^3
• 极化性: 37.197964 Å^3
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.41
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 2