5-(4-methyl-3-phenylpiperazine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 519472
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)c(C(F)(F)F)nc(nc1)N
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1cnc(nc1C(F)(F)F)N
• InChI: InChI=1S/C17H18F3N5O/c1-24-7-8-25(10-13(24)11-5-3-2-4-6-11)15(26)12-9-22-16(21)23-14(12)17(18,19)20/h2-6,9,13H,7-8,10H2,1H3,(H2,21,22,23)
• InChIKey: UOJDGEFCEGGRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-3-phenylpiperazine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: 5-(4-methyl-3-phenylpiperazine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: 5-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.510745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8803586
• LogD (pH = 7.4): 2.0157962
• Log P: 2.0926466
• 摩尔折射率: 92.1751 cm^3
• 极化性: 33.248417 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.13
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3