N-[(6-chloropyridin-3-yl)methyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methylpropanamide

• ChemBase编号: 515592
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1cnc(Cl)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(nc1)Cl)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H19ClN4O2/c1-11-8-12(2)21(16(23)19-11)7-6-15(22)20(3)10-13-4-5-14(17)18-9-13/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: OCBOJFPIKYBLJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methylpropanamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72183657
• LogD (pH = 7.4): 0.72184545
• Log P: 0.72184557
• 摩尔折射率: 90.9925 cm^3
• 极化性: 33.829063 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.85
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5