2,7-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 382400
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1ncc(nc1)C)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C15H16N6O/c1-9-4-14-19-13(5-11(3)21(14)20-9)15(22)18-8-12-7-16-10(2)6-17-12/h4-7H,8H2,1-3H3,(H,18,22)
• InChIKey: BYXQEEKARBZPGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 2,7-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.973612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.054164108
• LogD (pH = 7.4): -0.053961564
• Log P: -0.053958878
• 摩尔折射率: 91.486 cm^3
• 极化性: 30.189795 Å^3
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.95
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 3