2-(4-methoxyphenyl)-5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 458536
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2cnc(nc2)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C19H22N6O/c1-13-22-19(24-23-13)17-4-3-9-25(17)12-14-10-20-18(21-11-14)15-5-7-16(26-2)8-6-15/h5-8,10-11,17H,3-4,9,12H2,1-2H3,(H,22,23,24)
• InChIKey: UXTWTOMEAGJTHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.361312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.940638
• LogD (pH = 7.4): 2.683917
• Log P: 2.757287
• 摩尔折射率: 111.8511 cm^3
• 极化性: 38.610535 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.96
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5