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

• ChemBase编号: 728795
• 分子式: C18H31N7S
• 平均质量: 377.55064
• 单一同位素质量: 377.23616503
• SMILES: n1(c(nnc1C1CCN(Cc2sc(nc2)N(C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cnc(s1)N(C)C)CN(C)C
• InChI: InChI=1S/C18H31N7S/c1-6-25-16(13-22(2)3)20-21-17(25)14-7-9-24(10-8-14)12-15-11-19-18(26-15)23(4)5/h11,14H,6-10,12-13H2,1-5H3
• InChIKey: AXWURAPIUDVLCZ-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-dimethyl-1,3-thiazol-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-dimethyl-1,3-thiazol-2-amine
• 别名: 5-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.179529
• LogD (pH = 7.4): 0.60946393
• Log P: 1.4070611
• 摩尔折射率: 110.418 cm^3
• 极化性: 40.874737 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: 0.51
• LOG S: -1.38
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7