2-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 359225
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N2CCN(c3c(C#N)cccc3)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H22N6O/c1-14-16(13-21-19(22-14)23(2)3)18(26)25-10-8-24(9-11-25)17-7-5-4-6-15(17)12-20/h4-7,13H,8-11H2,1-3H3
• InChIKey: SCZRQFACZJHMNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-1-yl}benzonitrile
• 别名: 2-(4-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-1-piperazinyl)benzonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8592919
• LogD (pH = 7.4): 1.8602517
• Log P: 1.860264
• 摩尔折射率: 102.8304 cm^3
• 极化性: 37.173615 Å^3
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.98
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 3