N-methyl-2-(3-{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: 583625
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(c2nc(ccn2)NC)CCC1)C
• Canonical SMILES: CNc1ccnc(n1)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H25N9/c1-13-20-8-10-26(13)12-16-23-24-17(25(16)3)14-5-4-9-27(11-14)18-21-7-6-15(19-2)22-18/h6-8,10,14H,4-5,9,11-12H2,1-3H3,(H,19,21,22)
• InChIKey: XKLNWQKCWKNUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-{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-(3-{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-(3-{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): -1.6088206
• LogD (pH = 7.4): 0.2432667
• Log P: 0.6231401
• 摩尔折射率: 107.9866 cm^3
• 极化性: 38.309105 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: 1.7
• LOG S: -3.33
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 5