N,N-dimethyl-3-{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: 508662
• 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(c2c(nccn2)N(C)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nccnc1N(C)C)Cn1cncn1
• InChI: InChI=1S/C17H24N10/c1-24(2)16-17(20-7-6-19-16)26-8-4-13(5-9-26)15-23-22-14(25(15)3)10-27-12-18-11-21-27/h6-7,11-13H,4-5,8-10H2,1-3H3
• InChIKey: FVIMBPYUHAILFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{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-3-{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-3-{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): 0.017866544
• LogD (pH = 7.4): 0.01938563
• Log P: 0.019405013
• 摩尔折射率: 117.5501 cm^3
• 极化性: 37.526382 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: 0.05
• LOG S: -3.24
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 5