3-({4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 624894
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC1)c1nc(C)nc(c1)C(C)C
• InChI: InChI=1S/C20H25N5/c1-15(2)19-12-20(23-16(3)22-19)25-9-7-24(8-10-25)14-18-6-4-5-17(11-18)13-21/h4-6,11-12,15H,7-10,14H2,1-3H3
• InChIKey: NMDLLYKTLBMBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-{[4-(6-isopropyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzonitrile
• 别名: 3-{[4-(6-isopropyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5501081
• LogD (pH = 7.4): 3.9520106
• Log P: 4.176657
• 摩尔折射率: 102.266 cm^3
• 极化性: 38.318398 Å^3
• 极化表面积: 56.05 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.43
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 4