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

• ChemBase编号: 565221
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCN(CC1)C)CC
• InChI: InChI=1S/C17H26N6O/c1-4-21(5-2)12-14-10-18-16-15(11-19-23(16)13-14)17(24)22-8-6-20(3)7-9-22/h10-11,13H,4-9,12H2,1-3H3
• InChIKey: VCFZCRJQLFGCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(4-methylpiperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: diethyl({[3-(4-methylpiperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• 别名: N-ethyl-N-({3-[(4-methylpiperazin-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): -3.6872573
• LogD (pH = 7.4): -0.7077832
• Log P: 0.4530973
• 摩尔折射率: 106.7354 cm^3
• 极化性: 35.968628 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: -1.5
• LOG S: -1.64
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 5