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: 397578
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)N)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H23N9/c1-12-19-7-10-26(12)11-15-22-23-16(24(15)2)13-4-8-25(9-5-13)17-20-6-3-14(18)21-17/h3,6-7,10,13H,4-5,8-9,11H2,1-2H3,(H2,18,20,21)
• InChIKey: JTTJMFFRXCZRTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 2-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine
• 别名: 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): -2.104906
• LogD (pH = 7.4): -0.24530864
• Log P: 0.16552855
• 摩尔折射率: 102.6472 cm^3
• 极化性: 36.475094 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: 0.86
• LOG S: -2.51
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 4