2-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 530547
• 分子式: C17H21F3N6O
• 平均质量: 382.3834496
• 单一同位素质量: 382.17289398
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(Cc2cnc(nc2)COC)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N6O/c1-12-7-14(17(18,19)20)24-16(23-12)26-5-3-25(4-6-26)10-13-8-21-15(11-27-2)22-9-13/h7-9H,3-6,10-11H2,1-2H3
• InChIKey: IGKUBBDWVXWDLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-(4-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-1-piperazinyl)-4-methyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3728521
• LogD (pH = 7.4): 2.1701024
• Log P: 2.200336
• 摩尔折射率: 95.6949 cm^3
• 极化性: 34.788864 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.26
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 6