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

• ChemBase编号: 461184
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(nc(c2)C)N)CCC1)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H23N9/c1-12-8-14(21-17(18)20-12)26-6-3-4-13(9-26)16-23-22-15(24(16)2)10-25-7-5-19-11-25/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3,(H2,18,20,21)
• InChIKey: UYSRJTLMXGEUIZ-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-methylpyrimidin-2-amine
• IUPAC传统名: 4-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.021748
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0377889
• LogD (pH = 7.4): -0.43444017
• Log P: 0.32974145
• 摩尔折射率: 102.644 cm^3
• 极化性: 36.47416 Å^3
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.3
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 4