5-{2-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 506471
• 分子式: C17H24N6O4
• 平均质量: 376.41026
• 单一同位素质量: 376.18590328
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cc2c(=O)n(c(=O)[nH]c2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H24N6O4/c1-4-23-14(19-21(3)17(23)27)11-6-5-7-22(10-11)13(24)8-12-9-18-16(26)20(2)15(12)25/h9,11H,4-8,10H2,1-3H3,(H,18,26)
• InChIKey: CMUFIZXAZPPGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.55803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77466637
• LogD (pH = 7.4): -0.7749608
• Log P: -0.77466255
• 摩尔折射率: 96.3969 cm^3
• 极化性: 36.462383 Å^3
• 极化表面积: 105.63 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: 1
• Log P: -1.34
• LOG S: -2.11
• 极化表面积: 114.99 Å^2
• 可自由旋转的化学键: 4