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

• ChemBase编号: 315597
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2c(nc(nc2)N(C)C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H27N7O2/c1-6-25-15(21-23(5)18(25)27)13-7-9-24(10-8-13)16(26)14-11-19-17(22(3)4)20-12(14)2/h11,13H,6-10H2,1-5H3
• InChIKey: GOMWRQUZPZJCIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.80571556
• LogD (pH = 7.4): 0.8066737
• Log P: 0.806686
• 摩尔折射率: 104.006 cm^3
• 极化性: 38.057728 Å^3
• 极化表面积: 85.24 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: 5
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.44
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 4