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

• ChemBase编号: 788743
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)N(C)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncnc(c1)N(C)C)Cn1cncc1
• InChI: InChI=1S/C18H25N9/c1-24(2)15-10-16(21-12-20-15)27-7-4-14(5-8-27)18-23-22-17(25(18)3)11-26-9-6-19-13-26/h6,9-10,12-14H,4-5,7-8,11H2,1-3H3
• InChIKey: OOQMLCNAVJFEEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0007817
• LogD (pH = 7.4): 0.69833916
• Log P: 0.8951051
• 摩尔折射率: 108.3022 cm^3
• 极化性: 38.380306 Å^3
• 极化表面积: 80.79 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: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.44
• 极化表面积: 80.79 Å^2
• 可自由旋转的化学键: 5