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

• ChemBase编号: 534468
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)N)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nccc(n1)N)Cn1ccnc1C
• InChI: InChI=1S/C18H25N9/c1-3-27-16(12-26-11-8-20-13(26)2)23-24-17(27)14-5-9-25(10-6-14)18-21-7-4-15(19)22-18/h4,7-8,11,14H,3,5-6,9-10,12H2,1-2H3,(H2,19,21,22)
• InChIKey: BIXUZOUIPZJYTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7480515
• LogD (pH = 7.4): 0.111500345
• Log P: 0.5223365
• 摩尔折射率: 107.3958 cm^3
• 极化性: 38.30966 Å^3
• 极化表面积: 103.57 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: 1.39
• LOG S: -3.07
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 5