3-[(4-{4-[ethyl(methyl)amino]pyrimidin-2-yl}piperazin-1-yl)methyl]benzonitrile

• ChemBase编号: 442092
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1c(N2CCN(Cc3cc(C#N)ccc3)CC2)nccc1N(CC)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC1)c1nccc(n1)N(CC)C
• InChI: InChI=1S/C19H24N6/c1-3-23(2)18-7-8-21-19(22-18)25-11-9-24(10-12-25)15-17-6-4-5-16(13-17)14-20/h4-8,13H,3,9-12,15H2,1-2H3
• InChIKey: MZYSQVILHCMMAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{4-[ethyl(methyl)amino]pyrimidin-2-yl}piperazin-1-yl)methyl]benzonitrile
• IUPAC传统名: 3-[(4-{4-[ethyl(methyl)amino]pyrimidin-2-yl}piperazin-1-yl)methyl]benzonitrile
• 别名: 3-[(4-{4-[ethyl(methyl)amino]pyrimidin-2-yl}piperazin-1-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2815748
• LogD (pH = 7.4): 3.1773512
• Log P: 3.3235636
• 摩尔折射率: 102.9719 cm^3
• 极化性: 37.765476 Å^3
• 极化表面积: 59.29 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: 0
• Log P: 2.47
• LOG S: -3.02
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5