4,6-dimethyl-2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine

• ChemBase编号: 563581
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1C1CCN(c2nc(cc(n2)C)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H26N8/c1-13-11-14(2)22-19(21-13)26-8-5-16(6-9-26)18-24-23-17(25(18)4)12-27-10-7-20-15(27)3/h7,10-11,16H,5-6,8-9,12H2,1-4H3
• InChIKey: BHZSTQJWMSGAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine
• 别名: 4,6-dimethyl-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): -0.4606989
• LogD (pH = 7.4): 0.43872178
• Log P: 0.6627373
• 摩尔折射率: 106.8163 cm^3
• 极化性: 38.84636 Å^3
• 极化表面积: 77.55 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: 0
• Log P: 1.7
• LOG S: -3.32
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4