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

• ChemBase编号: 664982
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(nc(cc(n1)C)NC)c1c2c(nc(c1)NC1CCNCC1)[nH]cc2
• Canonical SMILES: CNc1cc(C)nc(n1)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H23N7/c1-11-9-15(19-2)24-18(22-11)14-10-16(23-12-3-6-20-7-4-12)25-17-13(14)5-8-21-17/h5,8-10,12,20H,3-4,6-7H2,1-2H3,(H,19,22,24)(H2,21,23,25)
• InChIKey: XZSDPMYHPPGZTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.630603
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.1483521
• LogD (pH = 7.4): -0.70323426
• Log P: 1.8303052
• 摩尔折射率: 112.7781 cm^3
• 极化性: 38.35799 Å^3
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.84
• LOG S: -2.22
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 4