3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-ethyl-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 605262
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CCn1c(C)cc(nc1=O)C)Cc1ccncc1
• InChI: InChI=1S/C17H22N4O2/c1-4-20(12-15-5-8-18-9-6-15)16(22)7-10-21-14(3)11-13(2)19-17(21)23/h5-6,8-9,11H,4,7,10,12H2,1-3H3
• InChIKey: PYPFGPZJYJTGGT-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-ethyl-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-ethyl-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-ethyl-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14482737
• LogD (pH = 7.4): 0.25281203
• Log P: 0.25443164
• 摩尔折射率: 89.875 cm^3
• 极化性: 33.70477 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 0.53
• LOG S: -0.65
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6