N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 471820
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cnc(nc1)c1ncccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccn1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H17N7O/c25-17(22-10-13-7-14-11-18-5-6-24(14)23-13)12-8-20-16(21-9-12)15-3-1-2-4-19-15/h1-4,7-9,18H,5-6,10-11H2,(H,22,25)
• InChIKey: YSOZJPITCCUGCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.791528
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0843532
• LogD (pH = 7.4): -0.4082354
• Log P: 0.018473024
• 摩尔折射率: 113.7299 cm^3
• 极化性: 35.252293 Å^3
• 极化表面积: 97.62 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: 6
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.15
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4