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

• ChemBase编号: 556952
• 分子式: C17H22N10
• 平均质量: 366.42358
• 单一同位素质量: 366.20289075
• SMILES: c1(nc([nH]n1)CNC1CCN(c2nc(nc(c2)C)N)CC1)c1nccnc1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C17H22N10/c1-11-8-15(24-17(18)22-11)27-6-2-12(3-7-27)21-10-14-23-16(26-25-14)13-9-19-4-5-20-13/h4-5,8-9,12,21H,2-3,6-7,10H2,1H3,(H2,18,22,24)(H,23,25,26)
• InChIKey: PYZGXAKIPOTQQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.577802
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -3.8758082
• LogD (pH = 7.4): -1.0768088
• Log P: -0.43790504
• 摩尔折射率: 114.3851 cm^3
• 极化性: 38.46089 Å^3
• 极化表面积: 134.42 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: 7
• 质子供体: 3
• Log P: 0.4
• LOG S: -1.21
• 极化表面积: 134.42 Å^2
• 可自由旋转的化学键: 5