4,6-dimethyl-2-oxo-N-[3-(pyridin-3-yloxy)propyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 720533
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C15H20N4O3/c1-10-13(11(2)19-15(21)18-10)14(20)17-7-4-8-22-12-5-3-6-16-9-12/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,17,20)(H2,18,19,21)
• InChIKey: NCNCFYKYBRSONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-[3-(pyridin-3-yloxy)propyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-[3-(pyridin-3-yloxy)propyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-[3-(pyridin-3-yloxy)propyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.667836
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0301864
• LogD (pH = 7.4): -0.9613023
• Log P: -0.9603278
• 摩尔折射率: 82.0318 cm^3
• 极化性: 31.146694 Å^3
• 极化表面积: 92.35 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: 3
• Log P: 0.86
• LOG S: -2.15
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6