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

• ChemBase编号: 485989
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c2c(nc(n1)C)CNC2)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)c1nc(C)nc2c1CNC2)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-15-23-19-14-22-13-18(19)21(24-15)25-11-9-17(10-12-25)20(26)8-7-16-5-3-2-4-6-16/h2-6,17,20,22,26H,7-14H2,1H3
• InChIKey: YDSSODSKXLEKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-3-phenylpropan-1-ol
• IUPAC传统名: 1-(1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-3-phenylpropan-1-ol
• 别名: 1-[1-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-4-piperidinyl]-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1685858
• LogD (pH = 7.4): 2.7664464
• Log P: 3.0749507
• 摩尔折射率: 105.5503 cm^3
• 极化性: 40.05707 Å^3
• 极化表面积: 61.28 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: 1.42
• LOG S: -1.98
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5