[1-({1-[(trimethylpyrazin-2-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 788875
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: n1nc(cn1CC1CN(Cc2nc(c(nc2C)C)C)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)Cc1nc(C)c(nc1C)C
• InChI: InChI=1S/C17H27N7/c1-12-13(2)20-17(14(3)19-12)11-23-6-4-5-15(8-23)9-24-10-16(7-18)21-22-24/h10,15H,4-9,11,18H2,1-3H3
• InChIKey: SBOQSHTXXGTHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(trimethylpyrazin-2-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[(trimethylpyrazin-2-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.1154156
• LogD (pH = 7.4): -1.7816498
• Log P: -0.47885537
• 摩尔折射率: 104.991 cm^3
• 极化性: 36.327557 Å^3
• 极化表面积: 85.75 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: 1
• Log P: 0.24
• LOG S: -2.11
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 5