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

• ChemBase编号: 710697
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2c(nccn2)N(C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nccnc1N(C)C)Cn1cncc1
• InChI: InChI=1S/C18H25N9/c1-24(2)17-18(21-7-6-20-17)27-9-4-5-14(11-27)16-23-22-15(25(16)3)12-26-10-8-19-13-26/h6-8,10,13-14H,4-5,9,11-12H2,1-3H3
• InChIKey: HIXAGWMLFVRJAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.012499758
• LogD (pH = 7.4): 0.4784533
• Log P: 0.5391781
• 摩尔折射率: 107.1701 cm^3
• 极化性: 38.386196 Å^3
• 极化表面积: 80.79 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: 0
• Log P: 0.73
• LOG S: -2.5
• 极化表面积: 80.79 Å^2
• 可自由旋转的化学键: 5