N-ethyl-4,6-dimethyl-N-(oxan-4-ylmethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 498410
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)C1=C(C)NC(=O)NC1C)CC1CCOCC1
• InChI: InChI=1S/C15H25N3O3/c1-4-18(9-12-5-7-21-8-6-12)14(19)13-10(2)16-15(20)17-11(13)3/h10,12H,4-9H2,1-3H3,(H2,16,17,20)
• InChIKey: JTVBWRNANWRBBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4,6-dimethyl-N-(oxan-4-ylmethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4,6-dimethyl-N-(oxan-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-ethyl-4,6-dimethyl-2-oxo-N-(tetrahydro-2H-pyran-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.756499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44439578
• LogD (pH = 7.4): -0.44439554
• Log P: -0.44439384
• 摩尔折射率: 81.7099 cm^3
• 极化性: 30.937292 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4