2-(4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-5-methyl-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 724204
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cnc(nc1)NCC)c1c(C#N)cccc1
• Canonical SMILES: CCNc1ncc(cn1)CN1CC(=O)N(CC1C)c1ccccc1C#N
• InChI: InChI=1S/C19H22N6O/c1-3-21-19-22-9-15(10-23-19)12-24-13-18(26)25(11-14(24)2)17-7-5-4-6-16(17)8-20/h4-7,9-10,14H,3,11-13H2,1-2H3,(H,21,22,23)
• InChIKey: ACGUVXJEKAKYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-5-methyl-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 2-(4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-5-methyl-2-oxopiperazin-1-yl)benzonitrile
• 别名: 2-(4-{[2-(ethylamino)-5-pyrimidinyl]methyl}-5-methyl-2-oxo-1-piperazinyl)benzonitrile

理论计算性质

JChem

• 摩尔折射率: 101.8026 cm^3
• 极化性: 37.82877 Å^3
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.992954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2638978
• LogD (pH = 7.4): 1.3753784
• Log P: 1.3770019

Provided by Chembridge

• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.12