3-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 537583
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nn(c1=O)C)C1CCN(Cc2cnc(nc2)N)CC1)c1ccccc1
• Canonical SMILES: Nc1ncc(cn1)CN1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H23N7O/c1-24-19(27)26(16-5-3-2-4-6-16)17(23-24)15-7-9-25(10-8-15)13-14-11-21-18(20)22-12-14/h2-6,11-12,15H,7-10,13H2,1H3,(H2,20,21,22)
• InChIKey: YWVBTQDPYJHHDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7381532
• LogD (pH = 7.4): 1.0200493
• Log P: 1.6829008
• 摩尔折射率: 104.3862 cm^3
• 极化性: 38.974945 Å^3
• 极化表面积: 90.95 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.59
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 4