3-[(2-{2-[(dimethylamino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)(methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 563407
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S1(=O)(=O)CC(N(CC(=O)N2Cc3n(nc(c3)CN(C)C)CC2)C)CC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)CN(C1CCS(=O)(=O)C1)C)C
• InChI: InChI=1S/C16H27N5O3S/c1-18(2)9-13-8-15-10-20(5-6-21(15)17-13)16(22)11-19(3)14-4-7-25(23,24)12-14/h8,14H,4-7,9-12H2,1-3H3
• InChIKey: XOMHNMQXCIUGHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{2-[(dimethylamino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(2-{2-[(dimethylamino)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: N-{2-[2-[(dimethylamino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxoethyl}-N-methyltetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.944681
• LogD (pH = 7.4): -2.1939092
• Log P: -1.987676
• 摩尔折射率: 107.6843 cm^3
• 极化性: 38.096775 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.83
• LOG S: -1.64
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5