4-benzyl-3-{1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 521046
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(cc(n2)C)NC)CC1)Cc1ccccc1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H25N7O/c1-14-12-17(21-2)23-19(22-14)26-10-8-16(9-11-26)18-24-25-20(28)27(18)13-15-6-4-3-5-7-15/h3-7,12,16H,8-11,13H2,1-2H3,(H,25,28)(H,21,22,23)
• InChIKey: XCMYFTYHBKWYCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-{1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-{1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-4-piperidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.499979
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.93741816
• LogD (pH = 7.4): 2.189474
• Log P: 2.7199183
• 摩尔折射率: 110.6088 cm^3
• 极化性: 40.36815 Å^3

Provided by Chembridge

• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.25