N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 706070
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C15H23N5O2/c1-4-12-16-7-9-20(12)8-5-6-17-14(21)13-10(2)18-15(22)19-11(13)3/h7,9-10H,4-6,8H2,1-3H3,(H,17,21)(H2,18,19,22)
• InChIKey: SIKIHRBRDCNAFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.702408
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6506506
• LogD (pH = 7.4): -0.85420465
• Log P: -0.65617746
• 摩尔折射率: 84.6446 cm^3
• 极化性: 31.77824 Å^3
• 极化表面积: 88.05 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: 1.34
• LOG S: -2.57
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6