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

• ChemBase编号: 479373
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2cnc(nc2)C)CCC1)C
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H22N8O/c1-13-20-8-15(9-21-13)18(27)26-6-3-4-14(10-26)17-23-22-16(24(17)2)11-25-7-5-19-12-25/h5,7-9,12,14H,3-4,6,10-11H2,1-2H3
• InChIKey: XVXYDPYPYJEAOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3243666
• LogD (pH = 7.4): -0.75161374
• Log P: -0.68443805
• 摩尔折射率: 102.1602 cm^3
• 极化性: 37.13395 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: -1.62
• LOG S: -1.8
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4