N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 321376
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n12c(=O)c(C(=O)NC(C3CC3)c3nccc(c3)C)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C18H19N5O2/c1-10-5-6-19-14(7-10)16(12-3-4-12)21-17(24)13-9-20-15-8-11(2)22-23(15)18(13)25/h5-9,12,16,20H,3-4H2,1-2H3,(H,21,24)
• InChIKey: CPAHXMSLVFXUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.874246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2592765
• LogD (pH = 7.4): 1.333953
• Log P: 1.3351408
• 摩尔折射率: 92.8736 cm^3
• 极化性: 34.81116 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -1.61
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4