methyl N-[1-({[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}carbamoyl)ethyl]carbamate

• ChemBase编号: 543010
• 分子式: C15H24N6O4
• 平均质量: 352.38886
• 单一同位素质量: 352.18590328
• SMILES: c12n(nc(c1)CNC(=O)C(NC(=O)OC)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: COC(=O)NC(C(=O)NCc1cc2n(n1)CCN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C15H24N6O4/c1-10(17-14(23)25-4)13(22)16-8-11-7-12-9-20(15(24)19(2)3)5-6-21(12)18-11/h7,10H,5-6,8-9H2,1-4H3,(H,16,22)(H,17,23)
• InChIKey: WUWYBSXLTYOOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[1-({[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}carbamoyl)ethyl]carbamate
• IUPAC传统名: methyl N-[1-({[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}carbamoyl)ethyl]carbamate
• 别名: methyl {2-[({5-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]-1-methyl-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.974027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4594889
• LogD (pH = 7.4): -1.4594625
• Log P: -1.4594612
• 摩尔折射率: 100.4699 cm^3
• 极化性: 34.106705 Å^3
• 极化表面积: 108.8 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: 5
• 质子供体: 2
• Log P: -1.5
• LOG S: -1.8
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5