N-methyl-5-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 479107
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c12c([nH]nc2CCN(c2c3c(n(nc3C)C)nc(n2)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H20N8O/c1-8-12-14(23(4)22-8)18-9(2)19-15(12)24-6-5-11-10(7-24)13(21-20-11)16(25)17-3/h5-7H2,1-4H3,(H,17,25)(H,20,21)
• InChIKey: OBNYLLNMLNAFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-methyl-5-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3893795
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.40515518
• LogD (pH = 7.4): 0.40119466
• Log P: 0.405501
• 摩尔折射率: 106.7484 cm^3
• 极化性: 34.46162 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.09
• LOG S: -3.2
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 2