N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 865598
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCNc1[nH]c(=O)cc(n1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H24N6O2/c1-10(2)14-17-7-8-22(14)12(4)15(24)18-5-6-19-16-20-11(3)9-13(23)21-16/h7-10,12H,5-6H2,1-4H3,(H,18,24)(H2,19,20,21,23)
• InChIKey: RJSHLMYPHVMZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.10542
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5415746
• LogD (pH = 7.4): 0.29070422
• Log P: 0.43121406
• 摩尔折射率: 91.6222 cm^3
• 极化性: 34.35372 Å^3
• 极化表面积: 100.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.45
• LOG S: -2.55
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 7