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

• ChemBase编号: 745182
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1ncccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCn1c(C)cc(nc1=O)C)Cc1ccccn1
• InChI: InChI=1S/C18H22N4O2/c1-4-10-21(13-16-7-5-6-9-19-16)17(23)8-11-22-15(3)12-14(2)20-18(22)24/h4-7,9,12H,1,8,10-11,13H2,2-3H3
• InChIKey: GIQIDRGEMNFKKH-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-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-allyl-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(pyridin-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6926723
• LogD (pH = 7.4): 0.71011806
• Log P: 0.7103454
• 摩尔折射率: 93.7669 cm^3
• 极化性: 35.301765 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -0.94
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7