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

• ChemBase编号: 558580
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(ncnc2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cncnc1C)Cn1ccnc1C
• InChI: InChI=1S/C19H24N8O/c1-13-16(10-20-12-22-13)19(28)26-7-4-15(5-8-26)18-24-23-17(25(18)3)11-27-9-6-21-14(27)2/h6,9-10,12,15H,4-5,7-8,11H2,1-3H3
• InChIKey: NPJFFWHDEMTZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyrimidine
• IUPAC传统名: 4-methyl-5-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyrimidine
• 别名: 4-methyl-5-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9625862
• LogD (pH = 7.4): -1.1797737
• Log P: -0.9574703
• 摩尔折射率: 106.722 cm^3
• 极化性: 38.89116 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -1.41
• LOG S: -2.08
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4