7-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 739490
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C14H14N6O/c1-9-5-16-11(6-15-9)7-18-14(21)12-8-17-13-3-4-19-20(13)10(12)2/h3-6,8H,7H2,1-2H3,(H,18,21)
• InChIKey: JNBPJIGKBRTXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.51816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5712328
• LogD (pH = 7.4): -0.57118034
• Log P: -0.5711794
• 摩尔折射率: 87.2665 cm^3
• 极化性: 28.429773 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: -0.12
• LOG S: -2.47
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 3