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

• ChemBase编号: 502007
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(nc(c2)OC)N)CCC1)C
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H23N9O/c1-24-14(10-25-7-5-19-11-25)22-23-16(24)12-4-3-6-26(9-12)13-8-15(27-2)21-17(18)20-13/h5,7-8,11-12H,3-4,6,9-10H2,1-2H3,(H2,18,20,21)
• InChIKey: XNJVTWKOHFLILL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.354692
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.210841
• LogD (pH = 7.4): 0.45500413
• Log P: 0.6351575
• 摩尔折射率: 104.8292 cm^3
• 极化性: 37.2613 Å^3
• 极化表面积: 112.8 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: 0.59
• LOG S: -2.4
• 极化表面积: 112.8 Å^2
• 可自由旋转的化学键: 5