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

• ChemBase编号: 558597
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)CCn1c(C)cc(nc1=O)C)CC1CCOCC1
• InChI: InChI=1S/C17H27N3O3/c1-4-19(12-15-6-9-23-10-7-15)16(21)5-8-20-14(3)11-13(2)18-17(20)22/h11,15H,4-10,12H2,1-3H3
• InChIKey: NAHGDHDDKHEZJM-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-(oxan-4-ylmethyl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-ethyl-N-(oxan-4-ylmethyl)propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-ethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.169417
• LogD (pH = 7.4): 0.16941778
• Log P: 0.1694178
• 摩尔折射率: 90.7128 cm^3
• 极化性: 34.198734 Å^3
• 极化表面积: 62.21 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: 0.56
• LOG S: -2.02
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6