5-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-N,N-dimethylpyridin-2-amine

• ChemBase编号: 499458
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: n1(c(nnc1C1CCN(Cc2cnc(N(C)C)cc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(nc1)N(C)C)CN(C)C
• InChI: InChI=1S/C20H33N7/c1-6-27-19(15-24(2)3)22-23-20(27)17-9-11-26(12-10-17)14-16-7-8-18(21-13-16)25(4)5/h7-8,13,17H,6,9-12,14-15H2,1-5H3
• InChIKey: ZXFGEJXFRVTAMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-[(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-N,N-dimethylpyridin-2-amine
• 别名: 5-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4109564
• LogD (pH = 7.4): 0.4029268
• Log P: 1.308364
• 摩尔折射率: 114.1088 cm^3
• 极化性: 42.19881 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.08
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7