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

• ChemBase编号: 776412
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c1(nn2c(c1)CN(c1c3sccc3ncn1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)c1ncnc2c1scc2)NC1CC1
• InChI: InChI=1S/C16H16N6OS/c23-16(19-10-1-2-10)13-7-11-8-21(4-5-22(11)20-13)15-14-12(3-6-24-14)17-9-18-15/h3,6-7,9-10H,1-2,4-5,8H2,(H,19,23)
• InChIKey: NHARFHFDNNJCJZ-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8342149
• LogD (pH = 7.4): 1.8405708
• Log P: 1.8406526
• 摩尔折射率: 102.6713 cm^3
• 极化性: 34.63461 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.166692

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.02
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3