N-{[1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 390840
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c12c(c(=O)[nH]c(n1)CN1CC(CNC(=O)c3occc3)CCC1)cnn2C
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H22N6O3/c1-23-16-13(9-20-23)17(25)22-15(21-16)11-24-6-2-4-12(10-24)8-19-18(26)14-5-3-7-27-14/h3,5,7,9,12H,2,4,6,8,10-11H2,1H3,(H,19,26)(H,21,22,25)
• InChIKey: HDCOSLZHKXLMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-({1-[(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]piperidin-3-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 8.982791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9515024
• LogD (pH = 7.4): -0.39809465
• Log P: -0.371307
• 摩尔折射率: 111.5818 cm^3
• 极化性: 36.644493 Å^3
• 极化表面积: 104.76 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: 6
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.8
• 极化表面积: 109.05 Å^2
• 可自由旋转的化学键: 5