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

• ChemBase编号: 565819
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nn2c(c1)CN(c1nc(nc(c1)C)CCC)CC2)C(=O)NC1CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C18H24N6O/c1-3-4-16-19-12(2)9-17(21-16)23-7-8-24-14(11-23)10-15(22-24)18(25)20-13-5-6-13/h9-10,13H,3-8,11H2,1-2H3,(H,20,25)
• InChIKey: YRPFAJVJAMGCRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0374709
• LogD (pH = 7.4): 2.174655
• Log P: 2.260265
• 摩尔折射率: 108.147 cm^3
• 极化性: 35.662674 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.57
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5