4-(4-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 732538
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1nc(cn1CC1CCN(c2nc(ncc2)N)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)CC1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H23N7/c1-14-2-4-16(5-3-14)17-13-26(24-23-17)12-15-7-10-25(11-8-15)18-6-9-21-19(20)22-18/h2-6,9,13,15H,7-8,10-12H2,1H3,(H2,20,21,22)
• InChIKey: RSEPNWFQDHXZSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-{[4-(4-methylphenyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-(4-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.83137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.14905
• LogD (pH = 7.4): 3.2170806
• Log P: 3.4660614
• 摩尔折射率: 115.5156 cm^3
• 极化性: 39.298943 Å^3
• 极化表面积: 85.75 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.43
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4