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

• ChemBase编号: 542188
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)C2(OCCC2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C16H21F3N4O2/c1-11-10-12(16(17,18)19)21-14(20-11)23-7-5-22(6-8-23)13(24)15(2)4-3-9-25-15/h10H,3-9H2,1-2H3
• InChIKey: KVZNORWJSSIMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(2-methyloxolane-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-[4-(2-methyloxolane-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-{4-[(2-methyltetrahydro-2-furanyl)carbonyl]-1-piperazinyl}-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1796033
• LogD (pH = 7.4): 2.1820154
• Log P: 2.1820464
• 摩尔折射率: 86.0644 cm^3
• 极化性: 31.564444 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.02
• LOG S: -3.54
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3