N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 625451
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H23N7O2/c1-13-11-15(25)22-14(21-13)3-6-18-16(26)12-23-7-9-24(10-8-23)17-19-4-2-5-20-17/h2,4-5,11H,3,6-10,12H2,1H3,(H,18,26)(H,21,22,25)
• InChIKey: AAIMTHWTUNYBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.247229
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.334904
• LogD (pH = 7.4): -0.8091727
• Log P: -0.7902678
• 摩尔折射率: 99.2596 cm^3
• 极化性: 36.636066 Å^3
• 极化表面积: 102.82 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: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.31
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 6