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

• ChemBase编号: 851331
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2cnc(nc2)N)CC1)Cc1ccccc1
• Canonical SMILES: Nc1ncc(cn1)CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H23N7O/c20-18-21-10-15(11-22-18)12-25-8-6-16(7-9-25)17-23-24-19(27)26(17)13-14-4-2-1-3-5-14/h1-5,10-11,16H,6-9,12-13H2,(H,24,27)(H2,20,21,22)
• InChIKey: IPNDVWJPPNYVBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.502118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9078097
• LogD (pH = 7.4): 0.85149115
• Log P: 1.5257394
• 摩尔折射率: 104.3245 cm^3
• 极化性: 38.98923 Å^3
• 极化表面积: 99.74 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: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.82
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 5