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

• ChemBase编号: 702584
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1c(N2CCC(Cc3n(c(=O)[nH]n3)CC)CC2)ncc(c1N(C)C)C
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C17H27N7O/c1-5-24-14(20-21-17(24)25)10-13-6-8-23(9-7-13)16-18-11-12(2)15(19-16)22(3)4/h11,13H,5-10H2,1-4H3,(H,21,25)
• InChIKey: VIILIQWWYVIWQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517782
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4805604
• LogD (pH = 7.4): 2.4710634
• Log P: 2.5581715
• 摩尔折射率: 100.0044 cm^3
• 极化性: 36.3199 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: 1.74
• LOG S: -3.21
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5