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

• ChemBase编号: 760278
• 分子式: C18H17N9O
• 平均质量: 375.38728
• 单一同位素质量: 375.15560621
• SMILES: c1(nn2c(c1)CN(c1c3c([nH]cn3)ncn1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)c1ncnc2c1nc[nH]2)NCc1ccccn1
• InChI: InChI=1S/C18H17N9O/c28-18(20-8-12-3-1-2-4-19-12)14-7-13-9-26(5-6-27(13)25-14)17-15-16(22-10-21-15)23-11-24-17/h1-4,7,10-11H,5-6,8-9H2,(H,20,28)(H,21,22,23,24)
• InChIKey: MSDRPTHTTJCIMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.834959
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.23537594
• LogD (pH = 7.4): 0.3501839
• Log P: 0.3552057
• 摩尔折射率: 113.2886 cm^3
• 极化性: 37.874187 Å^3
• 极化表面积: 117.51 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: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -0.99
• 极化表面积: 117.51 Å^2
• 可自由旋转的化学键: 4