6-[(3,3-diphenylpiperidin-1-yl)methyl]-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 764920
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c12c(c(=O)[nH]c(n1)CN1CC(c3ccccc3)(c3ccccc3)CCC1)cnn2C
• Canonical SMILES: Cn1ncc2c1nc(CN1CCCC(C1)(c1ccccc1)c1ccccc1)[nH]c2=O
• InChI: InChI=1S/C24H25N5O/c1-28-22-20(15-25-28)23(30)27-21(26-22)16-29-14-8-13-24(17-29,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,15H,8,13-14,16-17H2,1H3,(H,26,27,30)
• InChIKey: MPGDCMQWKMPIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,3-diphenylpiperidin-1-yl)methyl]-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[(3,3-diphenylpiperidin-1-yl)methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(3,3-diphenylpiperidin-1-yl)methyl]-1-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.012145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4532064
• LogD (pH = 7.4): 2.8456368
• Log P: 2.9350748
• 摩尔折射率: 140.6717 cm^3
• 极化性: 44.517612 Å^3
• 极化表面积: 62.52 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.55
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4