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

• ChemBase编号: 328772
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H20N6O3/c1-12-10-13(2)24(18(26)20-12)9-6-16(25)23(3)11-15-21-17(22-27-15)14-4-7-19-8-5-14/h4-5,7-8,10H,6,9,11H2,1-3H3
• InChIKey: FVJCZNQCBCBUJE-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-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5861315
• LogD (pH = 7.4): 0.5866738
• Log P: 0.5866807
• 摩尔折射率: 110.4806 cm^3
• 极化性: 37.299965 Å^3
• 极化表面积: 104.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.81
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 6