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

• ChemBase编号: 700222
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(nc(cc(n1)c1c2c([nH]cc2)ncc1)N)N1CCOCC1
• Canonical SMILES: Nc1nc(nc(c1)c1ccnc2c1cc[nH]2)N1CCOCC1
• InChI: InChI=1S/C15H16N6O/c16-13-9-12(10-1-3-17-14-11(10)2-4-18-14)19-15(20-13)21-5-7-22-8-6-21/h1-4,9H,5-8H2,(H,17,18)(H2,16,19,20)
• InChIKey: JXKFKGPKTBAGIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996835
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7625841
• LogD (pH = 7.4): 1.6257322
• Log P: 1.6652237
• 摩尔折射率: 84.8317 cm^3
• 极化性: 32.744083 Å^3
• 极化表面积: 92.95 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: 2
• Log P: 1.95
• LOG S: -3.03
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 2