2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-5-(propan-2-yl)pyrimidine

• ChemBase编号: 680831
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1C1CCN(c2ncc(cn2)C(C)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncc(cn1)C(C)C)Cn1ccnc1C
• InChI: InChI=1S/C20H28N8/c1-14(2)17-11-22-20(23-12-17)27-8-5-16(6-9-27)19-25-24-18(26(19)4)13-28-10-7-21-15(28)3/h7,10-12,14,16H,5-6,8-9,13H2,1-4H3
• InChIKey: WLCFVEJOCCCILG-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)-5-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-isopropyl-2-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine
• 别名: 5-isopropyl-2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6379659
• LogD (pH = 7.4): 1.4226784
• Log P: 1.6450061
• 摩尔折射率: 111.8241 cm^3
• 极化性: 40.760136 Å^3
• 极化表面积: 77.55 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: 0
• Log P: 2.12
• LOG S: -3.79
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5