2-(morpholin-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidine-5-carboxamide

• ChemBase编号: 331655
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H21N7O2/c24-15(18-10-13-7-14-11-17-1-2-23(14)21-13)12-8-19-16(20-9-12)22-3-5-25-6-4-22/h7-9,17H,1-6,10-11H2,(H,18,24)
• InChIKey: DSZOFADFARKHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidine-5-carboxamide
• 别名: 2-morpholin-4-yl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.499091
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8619642
• LogD (pH = 7.4): -1.1935905
• Log P: -0.7669887
• 摩尔折射率: 104.2968 cm^3
• 极化性: 34.39452 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.07
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4