3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}propanamide

• ChemBase编号: 522242
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H25N3O4/c1-12-9-13(2)19(15(22)18-12)6-3-14(21)17-10-16(11-20)4-7-23-8-5-16/h9,20H,3-8,10-11H2,1-2H3,(H,17,21)
• InChIKey: LHKXEUHUJUNPFQ-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-(hydroxymethyl)oxan-4-yl]methyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.966837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.313837
• LogD (pH = 7.4): -1.3138366
• Log P: -1.3138366
• 摩尔折射率: 87.2403 cm^3
• 极化性: 33.017433 Å^3
• 极化表面积: 91.23 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: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.05
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6