N,N,4,5-tetramethyl-6-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-2-amine

• ChemBase编号: 395709
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nn2c(c1)CN(c1nc(nc(c1C)C)N(C)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)c1nc(nc(c1C)C)N(C)C)N1CCCC1
• InChI: InChI=1S/C19H27N7O/c1-13-14(2)20-19(23(3)4)21-17(13)25-9-10-26-15(12-25)11-16(22-26)18(27)24-7-5-6-8-24/h11H,5-10,12H2,1-4H3
• InChIKey: STPVUMUFZOKAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4,5-tetramethyl-6-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-2-amine
• IUPAC传统名: N,N,4,5-tetramethyl-6-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-2-amine
• 别名: N,N,4,5-tetramethyl-6-[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5463496
• LogD (pH = 7.4): 1.8736491
• Log P: 2.1743078
• 摩尔折射率: 118.937 cm^3
• 极化性: 38.650074 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.58
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3