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

• ChemBase编号: 752090
• 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(c2cc(ncn2)N(C)C)CC1)Cc1ccccc1
• Canonical SMILES: CN(c1ncnc(c1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C20H25N7O/c1-25(2)17-12-18(22-14-21-17)26-10-8-16(9-11-26)19-23-24-20(28)27(19)13-15-6-4-3-5-7-15/h3-7,12,14,16H,8-11,13H2,1-2H3,(H,24,28)
• InChIKey: NSSOCWPEWYJQFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7698419
• LogD (pH = 7.4): 3.0031183
• Log P: 3.1394854
• 摩尔折射率: 110.6196 cm^3
• 极化性: 40.440296 Å^3
• 极化表面积: 76.96 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.08
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5