1-(3-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}propyl)piperidin-3-ol

• ChemBase编号: 757552
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(nc2c(c1NCCCN1CC(O)CCC1)CNC2)c1cnccc1
• Canonical SMILES: OC1CCCN(C1)CCCNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C19H26N6O/c26-15-5-2-8-25(13-15)9-3-7-22-19-16-11-21-12-17(16)23-18(24-19)14-4-1-6-20-10-14/h1,4,6,10,15,21,26H,2-3,5,7-9,11-13H2,(H,22,23,24)
• InChIKey: WMFYJIIMVVFQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}propyl)piperidin-3-ol
• IUPAC传统名: 1-(3-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}propyl)piperidin-3-ol
• 别名: 1-{3-[(2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]propyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886497
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.5734563
• LogD (pH = 7.4): -1.1636214
• Log P: 0.60576814
• 摩尔折射率: 114.1522 cm^3
• 极化性: 39.679737 Å^3
• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.6
• LOG S: -0.26
• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 6