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

• ChemBase编号: 402989
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nn(c1=O)C)C1CN(c2nc(nc(c2C)C)N(C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C18H29N7O/c1-7-25-16(21-23(6)18(25)26)14-9-8-10-24(11-14)15-12(2)13(3)19-17(20-15)22(4)5/h14H,7-11H2,1-6H3
• InChIKey: SBGDTZMVMSDATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-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): 1.2233008
• LogD (pH = 7.4): 2.5492806
• Log P: 2.8805237
• 摩尔折射率: 104.7635 cm^3
• 极化性: 38.079247 Å^3
• 极化表面积: 68.17 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: 0
• Log P: 1.15
• LOG S: -2.8
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4