3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide

• ChemBase编号: 408425
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C22H24N4O2/c1-15-4-6-18(7-5-15)21(19-8-11-23-12-9-19)25-20(27)10-13-26-17(3)14-16(2)24-22(26)28/h4-9,11-12,14,21H,10,13H2,1-3H3,(H,25,27)
• InChIKey: FMTPFDSEBHAKNY-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-methylphenyl)(pyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.192141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8653244
• LogD (pH = 7.4): 1.9700459
• Log P: 1.9716092
• 摩尔折射率: 109.5537 cm^3
• 极化性: 41.36846 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.07
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6