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

• ChemBase编号: 695235
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(ncnc2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cncnc1C)Cn1cncc1
• InChI: InChI=1S/C18H22N8O/c1-13-15(9-20-11-21-13)18(27)26-6-3-14(4-7-26)17-23-22-16(24(17)2)10-25-8-5-19-12-25/h5,8-9,11-12,14H,3-4,6-7,10H2,1-2H3
• InChIKey: XHMUVWLNGKKOLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6060363
• LogD (pH = 7.4): -1.1412449
• Log P: -1.080535
• 摩尔折射率: 102.2813 cm^3
• 极化性: 37.133236 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: -1.49
• LOG S: -1.91
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4