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

• ChemBase编号: 760170
• 分子式: C18H26F3N7
• 平均质量: 397.4411496
• 单一同位素质量: 397.22017853
• SMILES: n1c(c(c(nc1C(F)(F)F)C)C)N1CCC(Cn2nnc(c2)C(N)(C)C)CC1
• Canonical SMILES: Cc1nc(nc(c1C)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C)C(F)(F)F
• InChI: InChI=1S/C18H26F3N7/c1-11-12(2)23-16(18(19,20)21)24-15(11)27-7-5-13(6-8-27)9-28-10-14(25-26-28)17(3,4)22/h10,13H,5-9,22H2,1-4H3
• InChIKey: HFYZZWUVFPRYOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40839735
• LogD (pH = 7.4): 1.9849069
• Log P: 3.329094
• 摩尔折射率: 113.4895 cm^3
• 极化性: 37.149677 Å^3
• 极化表面积: 85.75 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: 2.1
• LOG S: -2.88
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4