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

• ChemBase编号: 531078
• 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)C1CN(c2nc(nc(c2)C)N(C)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H25N7O/c1-14-12-17(22-19(21-14)25(2)3)26-11-7-8-15(13-26)18-23-24-20(28)27(18)16-9-5-4-6-10-16/h4-6,9-10,12,15H,7-8,11,13H2,1-3H3,(H,24,28)
• InChIKey: CXLFPXCLJHWCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-3-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[2-(dimethylamino)-6-methyl-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: 9.63512
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6875938
• LogD (pH = 7.4): 2.9654171
• Log P: 3.3388865
• 摩尔折射率: 109.8546 cm^3
• 极化性: 40.353466 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: 2.15
• LOG S: -3.8
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4