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

• ChemBase编号: 448448
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(N2CCCCC2)ncn1)NCc1ncccc1
• Canonical SMILES: C1CCN(CC1)c1ncnc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H23N7/c1-4-10-29(11-5-1)21-13-19(26-15-27-21)18-12-20(28-22-17(18)7-9-24-22)25-14-16-6-2-3-8-23-16/h2-3,6-9,12-13,15H,1,4-5,10-11,14H2,(H2,24,25,28)
• InChIKey: CUFCKURDQRPIHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(piperidin-1-yl)pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-[6-(piperidin-1-yl)pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-[6-(1-piperidinyl)-4-pyrimidinyl]-N-(2-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.836737
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3933644
• LogD (pH = 7.4): 3.5375686
• Log P: 3.5397384
• 摩尔折射率: 115.6936 cm^3
• 极化性: 44.452793 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 2.41
• LOG S: -2.77
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5