N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 423178
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c1(=O)n(CC(=O)Nc2c(N3CCN(CC3)CC)c(Cl)ccc2)cccn1
• Canonical SMILES: CCN1CCN(CC1)c1c(cccc1Cl)NC(=O)Cn1cccnc1=O
• InChI: InChI=1S/C18H22ClN5O2/c1-2-22-9-11-23(12-10-22)17-14(19)5-3-6-15(17)21-16(25)13-24-8-4-7-20-18(24)26/h3-8H,2,9-13H2,1H3,(H,21,25)
• InChIKey: BTIRNQKOUWOPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.139694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10922079
• LogD (pH = 7.4): 1.2584146
• Log P: 1.4055709
• 摩尔折射率: 104.3695 cm^3
• 极化性: 38.433277 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.95
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5