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

• ChemBase编号: 590864
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n12c(cc(n1)CNC(=O)C)CN(CC(CN1CCOCC1)(C)C)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C18H31N5O2/c1-15(24)19-11-16-10-17-12-22(4-5-23(17)20-16)14-18(2,3)13-21-6-8-25-9-7-21/h10H,4-9,11-14H2,1-3H3,(H,19,24)
• InChIKey: LFOKXTOEOYHAJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.518058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.594258
• LogD (pH = 7.4): -0.619677
• Log P: -0.0511553
• 摩尔折射率: 109.5259 cm^3
• 极化性: 38.17625 Å^3
• 极化表面积: 62.63 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: 1
• Log P: -1.06
• LOG S: -2.15
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6