3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}propanamide

• ChemBase编号: 348715
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H21N7O2/c1-12-10-13(2)25(18(27)21-12)9-6-16(26)20-8-5-15-22-17(24-23-15)14-4-3-7-19-11-14/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,20,26)(H,22,23,24)
• InChIKey: OMYBBBLDTGNNAV-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-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 7.985356
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.37761712
• LogD (pH = 7.4): 0.28857416
• Log P: 0.38580704
• 摩尔折射率: 112.5287 cm^3
• 极化性: 38.090424 Å^3
• 极化表面积: 116.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.82
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 7