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

• ChemBase编号: 750677
• 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)NC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H25N9/c1-13-20-8-11-27(13)12-16-23-24-17(25(16)3)14-5-9-26(10-6-14)18-21-7-4-15(19-2)22-18/h4,7-8,11,14H,5-6,9-10,12H2,1-3H3,(H,19,21,22)
• InChIKey: WNSJCJDLQIEHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-{4-methyl-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: N-methyl-2-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine
• 别名: N-methyl-2-(4-{4-methyl-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): -1.767776
• LogD (pH = 7.4): 0.08529118
• Log P: 0.4672326
• 摩尔折射率: 108.1406 cm^3
• 极化性: 38.309414 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: 1.66
• LOG S: -3.3
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 5