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

• ChemBase编号: 859693
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2cnc(nc2)NCCC)CC1)C)CC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H31N7O/c1-4-8-20-18-21-12-16(13-22-18)14-25-9-6-15(7-10-25)11-17-23-24(3)19(27)26(17)5-2/h12-13,15H,4-11,14H2,1-3H3,(H,20,21,22)
• InChIKey: VWNWYEQKMARMNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.871959
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.74111074
• LogD (pH = 7.4): 1.0257632
• Log P: 1.7513863
• 摩尔折射率: 108.6983 cm^3
• 极化性: 40.448925 Å^3
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.13
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 8