N-[2-(dimethylamino)ethyl]-5-(pyrimidin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 535784
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(nn2c(c1)CN(c1ncccn1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)c1ncccn1)C
• InChI: InChI=1S/C15H21N7O/c1-20(2)7-6-16-14(23)13-10-12-11-21(8-9-22(12)19-13)15-17-4-3-5-18-15/h3-5,10H,6-9,11H2,1-2H3,(H,16,23)
• InChIKey: XJJSVXFBKXVCOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044409
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6734402
• LogD (pH = 7.4): -0.9230049
• Log P: 0.2161859
• 摩尔折射率: 100.1436 cm^3
• 极化性: 32.561573 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.05
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5