4-(5-methyl-2-oxo-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)benzonitrile

• ChemBase编号: 761337
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cnc(nc1)c1ncccc1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H20N6O/c1-16-13-28(19-7-5-17(10-23)6-8-19)21(29)15-27(16)14-18-11-25-22(26-12-18)20-4-2-3-9-24-20/h2-9,11-12,16H,13-15H2,1H3
• InChIKey: GRYWDWHISCDTSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.521408
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.123246
• LogD (pH = 7.4): 2.4234357
• Log P: 2.4289875
• 摩尔折射率: 119.7964 cm^3
• 极化性: 42.39234 Å^3
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.99
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 4