N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 387555
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: n1c([nH]nc1CCNC1CCN(c2nc(nc(c2)C)c2ccccc2)CC1)N
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C20H26N8/c1-14-13-18(25-19(23-14)15-5-3-2-4-6-15)28-11-8-16(9-12-28)22-10-7-17-24-20(21)27-26-17/h2-6,13,16,22H,7-12H2,1H3,(H3,21,24,26,27)
• InChIKey: LZKHISAOGBHKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.461873
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.055482
• LogD (pH = 7.4): 0.8267746
• Log P: 2.7345905
• 摩尔折射率: 123.4813 cm^3
• 极化性: 41.97374 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.26
• LOG S: -2.03
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6