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

• ChemBase编号: 396256
• 分子式: C16H21N9O
• 平均质量: 355.39764
• 单一同位素质量: 355.18690634
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ccn2)OC)CC1)C)Cn1ncnc1
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C16H21N9O/c1-23-13(9-25-11-17-10-19-25)21-22-15(23)12-4-7-24(8-5-12)16-18-6-3-14(20-16)26-2/h3,6,10-12H,4-5,7-9H2,1-2H3
• InChIKey: FHGYUQZFOSRXSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.29881635
• LogD (pH = 7.4): 0.34917024
• Log P: 0.34985286
• 摩尔折射率: 110.1953 cm^3
• 极化性: 35.25677 Å^3
• 极化表面积: 99.67 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: 7
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.53
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 5