1-methyl-4-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 701004
• 分子式: C17H19F3N6
• 平均质量: 364.3681696
• 单一同位素质量: 364.1623293
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(Cc2cn(c(c2)C#N)C)CC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N6/c1-12-7-15(17(18,19)20)23-16(22-12)26-5-3-25(4-6-26)11-13-8-14(9-21)24(2)10-13/h7-8,10H,3-6,11H2,1-2H3
• InChIKey: BVSYDMVMMISMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-methyl-4-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-methyl-4-({4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}methyl)-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5350549
• LogD (pH = 7.4): 2.779246
• Log P: 2.8828845
• 摩尔折射率: 93.2074 cm^3
• 极化性: 33.45925 Å^3
• 极化表面积: 60.98 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: 2.48
• LOG S: -3.23
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 4