4-(4-{[(5-amino-1H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 339831
• 分子式: C16H27N9
• 平均质量: 345.44588
• 单一同位素质量: 345.23894191
• SMILES: n1c(nc(cc1N1CCC(NCc2nc([nH]n2)N)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H27N9/c1-4-11-9-14(21-16(19-11)24(2)3)25-7-5-12(6-8-25)18-10-13-20-15(17)23-22-13/h9,12,18H,4-8,10H2,1-3H3,(H3,17,20,22,23)
• InChIKey: YXPYEYNEXZROIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(5-amino-1H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[(5-amino-1H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine
• 别名: 4-(4-{[(5-amino-1H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 8.465113
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.6047186
• LogD (pH = 7.4): 1.2121724
• Log P: 1.5367013
• 摩尔折射率: 102.3723 cm^3
• 极化性: 36.621407 Å^3
• 极化表面积: 111.88 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: 3
• Log P: 1.18
• LOG S: -1.72
• 极化表面积: 111.88 Å^2
• 可自由旋转的化学键: 6