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

• ChemBase编号: 378754
• 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)C1CN(c2cc(ncn2)N(C)C)CCC1)c1ccccc1
• Canonical SMILES: CN(c1ncnc(c1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H23N7O/c1-24(2)16-11-17(21-13-20-16)25-10-6-7-14(12-25)18-22-23-19(27)26(18)15-8-4-3-5-9-15/h3-5,8-9,11,13-14H,6-7,10,12H2,1-2H3,(H,23,27)
• InChIKey: PLSNDRFOYYYWSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.63139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8637617
• LogD (pH = 7.4): 3.0916717
• Log P: 3.2288783
• 摩尔折射率: 105.6306 cm^3
• 极化性: 38.588154 Å^3
• 极化表面积: 76.96 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: 1.3
• LOG S: -2.98
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4