5-(2-amino-9H-purin-6-yl)-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 564368
• 分子式: C15H17N9O
• 平均质量: 339.35518
• 单一同位素质量: 339.15560621
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: Nc1nc(N2CCn3c(C2)cc(n3)C(=O)NC2CC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C15H17N9O/c16-15-20-12-11(17-7-18-12)13(21-15)23-3-4-24-9(6-23)5-10(22-24)14(25)19-8-1-2-8/h5,7-8H,1-4,6H2,(H,19,25)(H3,16,17,18,20,21)
• InChIKey: HWKLTLQKRHZSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-amino-9H-purin-6-yl)-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(2-amino-9H-purin-6-yl)-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(2-amino-9H-purin-6-yl)-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.700169
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.08204458
• LogD (pH = 7.4): 0.08039781
• Log P: 0.08235773
• 摩尔折射率: 103.2127 cm^3
• 极化性: 33.31022 Å^3
• 极化表面积: 130.64 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: 3
• Log P: 0.37
• LOG S: -1.99
• 极化表面积: 130.64 Å^2
• 可自由旋转的化学键: 3