4-methyl-2-[4-(1-methyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 536938
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)c2n(ccc2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C16H18F3N5O/c1-11-10-13(16(17,18)19)21-15(20-11)24-8-6-23(7-9-24)14(25)12-4-3-5-22(12)2/h3-5,10H,6-9H2,1-2H3
• InChIKey: VOWDQVMKJUEJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(1-methyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-{4-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-1-piperazinyl}-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.380941
• LogD (pH = 7.4): 2.3833532
• Log P: 2.383384
• 摩尔折射率: 87.8149 cm^3
• 极化性: 31.201677 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.74
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3