N,N-dimethyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazin-2-amine

• ChemBase编号: 319681
• 分子式: C17H24N10
• 平均质量: 368.43946
• 单一同位素质量: 368.21854082
• SMILES: c1(n(c(nn1)C1CCN(c2nc(N(C)C)cnc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1cncc(n1)N(C)C)Cn1cncn1
• InChI: InChI=1S/C17H24N10/c1-24(2)14-8-18-9-15(21-14)26-6-4-13(5-7-26)17-23-22-16(25(17)3)10-27-12-19-11-20-27/h8-9,11-13H,4-7,10H2,1-3H3
• InChIKey: MJPYUCZRZDOQNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.015360564
• LogD (pH = 7.4): 0.019353947
• Log P: 0.019405013
• 摩尔折射率: 117.5501 cm^3
• 极化性: 37.525906 Å^3
• 极化表面积: 93.68 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: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.4
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 5