diethyl({[3-(4-methyl-1,4-diazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine

• ChemBase编号: 585558
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCN(CC1)C)CC
• InChI: InChI=1S/C18H28N6O/c1-4-22(5-2)13-15-11-19-17-16(12-20-24(17)14-15)18(25)23-8-6-7-21(3)9-10-23/h11-12,14H,4-10,13H2,1-3H3
• InChIKey: QSIBCWWUNMKTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(4-methyl-1,4-diazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: diethyl({[3-(4-methyl-1,4-diazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• 别名: N-ethyl-N-({3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.5980573
• LogD (pH = 7.4): -1.1046536
• Log P: 0.51305705
• 摩尔折射率: 111.6008 cm^3
• 极化性: 37.808327 Å^3
• 极化表面积: 56.98 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: 0
• Log P: -1.12
• LOG S: -2.06
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 5