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

• ChemBase编号: 525131
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cnc(nc2)N(C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H27N7O/c1-4-24-15(20-21-17(24)25)9-13-5-7-23(8-6-13)12-14-10-18-16(19-11-14)22(2)3/h10-11,13H,4-9,12H2,1-3H3,(H,21,25)
• InChIKey: VDEAVBONWOVZSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 98.7638 cm^3
• 极化性: 36.7735 Å^3
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.519121
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2049366
• LogD (pH = 7.4): 0.5612476
• Log P: 1.2836455

Provided by Chembridge

• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.94