2-methyl-4-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidine-5-carboxamide

• ChemBase编号: 387300
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H20N6O/c1-13-21-12-17(18(23-13)14-5-3-2-4-6-14)19(26)22-10-15-9-16-11-20-7-8-25(16)24-15/h2-6,9,12,20H,7-8,10-11H2,1H3,(H,22,26)
• InChIKey: ZLPDOVVTVBKBRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.825513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0370978
• LogD (pH = 7.4): 0.6391462
• Log P: 1.0658549
• 摩尔折射率: 110.2363 cm^3
• 极化性: 38.572266 Å^3
• 极化表面积: 84.73 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: 2
• Log P: -0.08
• LOG S: -2.98
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4