1-methyl-6-{[2-(3-phenylpropyl)morpholin-4-yl]methyl}-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 636617
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(c(=O)[nH]c(n1)CN1CC(OCC1)CCCc1ccccc1)cnn2C
• Canonical SMILES: Cn1ncc2c1nc(CN1CCOC(C1)CCCc1ccccc1)[nH]c2=O
• InChI: InChI=1S/C20H25N5O2/c1-24-19-17(12-21-24)20(26)23-18(22-19)14-25-10-11-27-16(13-25)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13-14H2,1H3,(H,22,23,26)
• InChIKey: WNLVDUDMLPSULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{[2-(3-phenylpropyl)morpholin-4-yl]methyl}-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 1-methyl-6-{[2-(3-phenylpropyl)morpholin-4-yl]methyl}-5H-pyrazolo[3,4-d]pyrimidin-4-one
• 别名: 1-methyl-6-{[2-(3-phenylpropyl)-4-morpholinyl]methyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.980438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8806853
• LogD (pH = 7.4): 1.9149976
• Log P: 1.9256283
• 摩尔折射率: 116.2899 cm^3
• 极化性: 39.310555 Å^3
• 极化表面积: 71.75 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6