N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carboxamide

• ChemBase编号: 830580
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12c(c(=O)[nH][nH]2)c(cc(n1)C(=O)N[C@@H]1[C@H](NC2CCCCCC2)CC1)C
• Canonical SMILES: O=C(c1cc(C)c2c(n1)[nH][nH]c2=O)N[C@H]1CC[C@H]1NC1CCCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-11-10-15(21-17-16(11)19(26)24-23-17)18(25)22-14-9-8-13(14)20-12-6-4-2-3-5-7-12/h10,12-14,20H,2-9H2,1H3,(H,22,25)(H2,21,23,24,26)/t13-,14+/m1/s1
• InChIKey: BCRXUIWUMPYRLP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-4-methyl-3-oxo-1H,2H-pyrazolo[3,4-b]pyridine-6-carboxamide
• 别名: N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-4-methyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.984061
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.15509316
• LogD (pH = 7.4): 1.0360175
• Log P: 2.4855561
• 摩尔折射率: 100.7809 cm^3
• 极化性: 37.626682 Å^3
• 极化表面积: 95.15 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: 4
• Log P: 1.88
• LOG S: -3.41
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 4