5-[(2-methylpyrimidin-5-yl)methyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 663212
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1ncc(cn1)CN1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H21N7O/c1-14-21-9-15(10-22-14)12-25-6-7-26-17(13-25)8-18(24-26)19(27)23-11-16-4-2-3-5-20-16/h2-5,8-10H,6-7,11-13H2,1H3,(H,23,27)
• InChIKey: UDNWHXHEAQRANK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methylpyrimidin-5-yl)methyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(2-methylpyrimidin-5-yl)methyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(2-methylpyrimidin-5-yl)methyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.902651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2103668
• LogD (pH = 7.4): 0.30758554
• Log P: 0.30893016
• 摩尔折射率: 112.8505 cm^3
• 极化性: 38.174118 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.02
• LOG S: -0.14
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5