3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

• ChemBase编号: 775514
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1n(cnn1)CCCOC
• Canonical SMILES: COCCCn1cnnc1CNC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H24N6O3/c1-12-9-13(2)22(16(24)19-12)7-5-15(23)17-10-14-20-18-11-21(14)6-4-8-25-3/h9,11H,4-8,10H2,1-3H3,(H,17,23)
• InChIKey: MWHQAJQBOONDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1
• Log P: -1.97
• LOG S: -1.36
• 极化表面积: 103.93 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.332153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8775934
• LogD (pH = 7.4): -1.8774768
• Log P: -1.8774749
• 摩尔折射率: 95.6902 cm^3
• 极化性: 34.912735 Å^3
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 9