4-methyl-6-({5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase编号: 443576
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1nc3c(c(=O)[nH][nH]3)c(c1)C)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1cc(C)c3c(n1)[nH][nH]c3=O)nc[nH]2
• InChI: InChI=1S/C19H23N7O2/c1-11-9-13(22-16-14(11)17(27)24-23-16)18(28)26-7-4-19(5-8-26)15-12(20-10-21-15)3-6-25(19)2/h9-10H,3-8H2,1-2H3,(H,20,21)(H2,22,23,24,27)
• InChIKey: MQHIEXNVGJCISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-({5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC传统名: 4-methyl-6-({5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H,2H-pyrazolo[3,4-b]pyridin-3-one
• 别名: 4-methyl-6-[(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 8.9762
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8313156
• LogD (pH = 7.4): 0.52471894
• Log P: 0.6998832
• 摩尔折射率: 106.2902 cm^3
• 极化性: 38.468754 Å^3
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.45
• LOG S: -2.91
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 1