1-(5-{5-methylthieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)pyrrolidine

• ChemBase编号: 609755
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(nn2c(c1)CN(c1c3c(scc3C)ncn1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)c1ncnc2c1c(C)cs2)N1CCCC1
• InChI: InChI=1S/C18H20N6OS/c1-12-10-26-17-15(12)16(19-11-20-17)23-6-7-24-13(9-23)8-14(21-24)18(25)22-4-2-3-5-22/h8,10-11H,2-7,9H2,1H3
• InChIKey: YROPFJAGTFZKRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{5-methylthieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)pyrrolidine
• IUPAC传统名: 1-(5-{5-methylthieno[2,3-d]pyrimidin-4-yl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)pyrrolidine
• 别名: 5-methyl-4-[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4928048
• LogD (pH = 7.4): 2.4995084
• Log P: 2.4995947
• 摩尔折射率: 113.2636 cm^3
• 极化性: 37.582443 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.45
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2