N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 636284
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1cnc(nc1)NC)C)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)C(n1ccnc1C(C)C)C)C
• InChI: InChI=1S/C16H24N6O/c1-11(2)14-18-6-7-22(14)12(3)15(23)21(5)10-13-8-19-16(17-4)20-9-13/h6-9,11-12H,10H2,1-5H3,(H,17,19,20)
• InChIKey: OXQOATHAFMRLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.555775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13237667
• LogD (pH = 7.4): 0.95209146
• Log P: 1.0847226
• 摩尔折射率: 91.1624 cm^3
• 极化性: 33.797955 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.9
• LOG S: -2.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6