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

• ChemBase编号: 718553
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(cc(n2)C)NC)CCC1)C
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1
• InChI: InChI=1S/C18H25N9/c1-13-9-15(19-2)22-18(21-13)27-7-4-5-14(10-27)17-24-23-16(25(17)3)11-26-8-6-20-12-26/h6,8-9,12,14H,4-5,7,10-11H2,1-3H3,(H,19,21,22)
• InChIKey: NHMNTAZECHTLHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6750695
• LogD (pH = 7.4): 0.045285534
• Log P: 0.6314455
• 摩尔折射率: 108.1374 cm^3
• 极化性: 38.308647 Å^3
• 极化表面积: 89.58 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: 1
• Log P: 2.08
• LOG S: -3.65
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 5