N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 859337
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(cn(nc1)C)CN(C(=O)CN1CCN(c2ncccn2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)CN1CCN(CC1)c1ncccn1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H27N7O2/c1-22-13-16(12-21-22)14-25(10-11-27-2)17(26)15-23-6-8-24(9-7-23)18-19-4-3-5-20-18/h3-5,12-13H,6-11,14-15H2,1-2H3
• InChIKey: SNQCKNAKWDUJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.62622595
• LogD (pH = 7.4): -0.10558662
• Log P: -0.09256459
• 摩尔折射率: 115.4067 cm^3
• 极化性: 38.986385 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.45
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8