N-({5-[3-(dimethylamino)-2,2-dimethylpropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

• ChemBase编号: 578617
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n12c(cc(n1)CNC(=O)C)CN(CC(CN(C)C)(C)C)CC2
• Canonical SMILES: CN(CC(CN1CCn2c(C1)cc(n2)CNC(=O)C)(C)C)C
• InChI: InChI=1S/C16H29N5O/c1-13(22)17-9-14-8-15-10-20(6-7-21(15)18-14)12-16(2,3)11-19(4)5/h8H,6-7,9-12H2,1-5H3,(H,17,22)
• InChIKey: LUXZQCZIWPQMMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[3-(dimethylamino)-2,2-dimethylpropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC传统名: N-({5-[3-(dimethylamino)-2,2-dimethylpropyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-({5-[3-(dimethylamino)-2,2-dimethylpropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.518059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5574641
• LogD (pH = 7.4): -2.1337805
• Log P: 0.16734515
• 摩尔折射率: 100.4514 cm^3
• 极化性: 34.5217 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.18
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6