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

• ChemBase编号: 425530
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2cnc(N(C)C)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C19H31N7/c1-23(2)14-18-21-22-19(25(18)5)16-7-6-10-26(13-16)12-15-8-9-17(20-11-15)24(3)4/h8-9,11,16H,6-7,10,12-14H2,1-5H3
• InChIKey: LBZHWUGYHIRUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-[(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-N,N-dimethylpyridin-2-amine
• 别名: 5-[(3-{5-[(dimethylamino)methyl]-4-methyl-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): -2.7972527
• LogD (pH = 7.4): -0.0042779003
• Log P: 1.1074635
• 摩尔折射率: 109.2062 cm^3
• 极化性: 40.356236 Å^3
• 极化表面积: 53.32 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: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.61
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6