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

• ChemBase编号: 577431
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)NC1CCN(CC1)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C20H22N8/c1-6-23-20(24-7-1)25-15-4-10-28(11-5-15)19-16-12-22-13-17(16)26-18(27-19)14-2-8-21-9-3-14/h1-3,6-9,15,22H,4-5,10-13H2,(H,23,24,25)
• InChIKey: HPHHUXAZWFLGIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: N-{1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}pyrimidin-2-amine
• 别名: N-{1-[2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-4-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.167947
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.6595324
• LogD (pH = 7.4): 1.0295726
• Log P: 1.471865
• 摩尔折射率: 120.3241 cm^3
• 极化性: 40.950954 Å^3
• 极化表面积: 91.75 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: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.13
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 4