N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-methoxypyridine-3-carboxamide

• ChemBase编号: 573650
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c12n(nc(c1)CNC(=O)c1c(nccc1)OC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1ncccc1C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H22N6O3/c1-21(2)17(25)22-7-8-23-13(11-22)9-12(20-23)10-19-15(24)14-5-4-6-18-16(14)26-3/h4-6,9H,7-8,10-11H2,1-3H3,(H,19,24)
• InChIKey: VTLVUSMMAIFGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-methoxypyridine-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-methoxypyridine-3-carboxamide
• 别名: 2-({[(2-methoxypyridin-3-yl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.914133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4690381
• LogD (pH = 7.4): -0.46894738
• Log P: -0.46894503
• 摩尔折射率: 106.8392 cm^3
• 极化性: 35.77004 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.2
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4