N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 432721
• 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)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H17N7O/c25-17(22-10-14-6-15-11-19-4-5-24(15)23-14)13-8-20-16(21-9-13)12-2-1-3-18-7-12/h1-3,6-9,19H,4-5,10-11H2,(H,22,25)
• InChIKey: CNHQUKQVBHVJIB-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-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 2-pyridin-3-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: 12.901773
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4797487
• LogD (pH = 7.4): -0.79545367
• Log P: -0.3686401
• 摩尔折射率: 114.1019 cm^3
• 极化性: 35.24569 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