3-(5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 622754
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(c1c3c(ncn1)CCC3)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H24N6O2/c25-9-6-19-17(26)5-4-13-10-14-11-23(7-8-24(14)22-13)18-15-2-1-3-16(15)20-12-21-18/h10,12,25H,1-9,11H2,(H,19,26)
• InChIKey: RQVRUSNMSPEHKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-(5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(2-hydroxyethyl)propanamide
• 别名: 3-[5-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-(2-hydroxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.94206
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.07346342
• LogD (pH = 7.4): 0.21227
• Log P: 0.21751206
• 摩尔折射率: 109.8423 cm^3
• 极化性: 36.512157 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.08
• LOG S: -2.19
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6