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

• ChemBase编号: 566266
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C16H22N4O2/c1-11-14(12(2)20-16(22)19-11)15(21)18-10-6-4-8-13-7-3-5-9-17-13/h3,5,7,9,11H,4,6,8,10H2,1-2H3,(H,18,21)(H2,19,20,22)
• InChIKey: CXPQTGGXYNLEDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.724547
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.22076334
• LogD (pH = 7.4): 0.10533178
• Log P: 0.111850485
• 摩尔折射率: 84.76 cm^3
• 极化性: 32.204105 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 1.73
• LOG S: -1.58
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6