[(1-{1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine

• ChemBase编号: 363464
• 分子式: C16H22F3N7
• 平均质量: 369.3879896
• 单一同位素质量: 369.1888784
• SMILES: n1c(c(c(nc1C(F)(F)F)C)C)N1CCC(n2nnc(c2)CNC)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C16H22F3N7/c1-10-11(2)21-15(16(17,18)19)22-14(10)25-6-4-13(5-7-25)26-9-12(8-20-3)23-24-26/h9,13,20H,4-8H2,1-3H3
• InChIKey: INWOHLUAYBDVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• 别名: 1-(1-{1-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.011668903
• LogD (pH = 7.4): 1.76468
• Log P: 2.4992726
• 摩尔折射率: 104.2389 cm^3
• 极化性: 33.518097 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.9
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4