N-[2-(dimethylamino)ethyl]-5-{thieno[3,2-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 368800
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(nn2c(c1)CN(c1c3sccc3ncn1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)c1ncnc2c1scc2)C
• InChI: InChI=1S/C17H21N7OS/c1-22(2)5-4-18-17(25)14-9-12-10-23(6-7-24(12)21-14)16-15-13(3-8-26-15)19-11-20-16/h3,8-9,11H,4-7,10H2,1-2H3,(H,18,25)
• InChIKey: YMLPRVAEDSCVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-{thieno[3,2-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-{thieno[3,2-d]pyrimidin-4-yl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-thieno[3,2-d]pyrimidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.3
• 极化表面积: 79.18 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.044562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.500455
• LogD (pH = 7.4): 0.25448373
• Log P: 1.3937325
• 摩尔折射率: 113.4792 cm^3
• 极化性: 38.71974 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5