3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]propanamide

• ChemBase编号: 313826
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1ccnc1C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C22H27N5O2/c1-16-15-17(2)27(22(29)24-16)13-10-21(28)25-20(19-7-5-4-6-8-19)9-12-26-14-11-23-18(26)3/h4-8,11,14-15,20H,9-10,12-13H2,1-3H3,(H,25,28)
• InChIKey: OVRGNEKLCVPRHH-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-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.423574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.028478647
• LogD (pH = 7.4): 0.7964266
• Log P: 1.0413386
• 摩尔折射率: 113.3034 cm^3
• 极化性: 42.772064 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.51
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 8