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

• ChemBase编号: 487579
• 分子式: C14H13ClN6O
• 平均质量: 316.74562
• 单一同位素质量: 316.08393675
• SMILES: c12n(nc(c1Cl)C(=O)NCc1ncc(nc1)C)cc(cn2)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C14H13ClN6O/c1-8-3-18-13-11(15)12(20-21(13)7-8)14(22)19-6-10-5-16-9(2)4-17-10/h3-5,7H,6H2,1-2H3,(H,19,22)
• InChIKey: REEHXHPEZGFJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-6-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-6-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.025757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7325594
• LogD (pH = 7.4): 0.73248446
• Log P: 0.7325757
• 摩尔折射率: 91.5908 cm^3
• 极化性: 30.420042 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: -0.71
• LOG S: -2.21
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 3