4-{4-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine

• ChemBase编号: 379777
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1C[C@H](c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCCN(C1)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C23H25N5O/c1-29-19-6-2-4-17(12-19)18-5-3-11-28(15-18)23-20-13-25-14-21(20)26-22(27-23)16-7-9-24-10-8-16/h2,4,6-10,12,18,25H,3,5,11,13-15H2,1H3/t18-/m1/s1
• InChIKey: GDTNFDVNFFFHCO-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4430602
• LogD (pH = 7.4): 3.1289268
• Log P: 3.5710745
• 摩尔折射率: 125.1708 cm^3
• 极化性: 44.05175 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.73
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4