3-[(dimethylamino)methyl]-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-3-ol

• ChemBase编号: 677128
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12c(c(C(=O)N3CC(CN(C)C)(O)CCC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C18H27N5O2/c1-12-9-14(15-13(2)20-22(5)16(15)19-12)17(24)23-8-6-7-18(25,11-23)10-21(3)4/h9,25H,6-8,10-11H2,1-5H3
• InChIKey: GGYCHFWILHLOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.348781
• LogD (pH = 7.4): -1.75167
• Log P: -0.1516181
• 摩尔折射率: 108.5518 cm^3
• 极化性: 37.36519 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.56
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3