1-(4-methyl-2-{[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 672182
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(ccn1)C)C(Nc1nc(c(cn1)C(=O)C)C)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1ncc(c(n1)C)C(=O)C)C
• InChI: InChI=1S/C15H21N5O/c1-9(2)13(14-16-6-7-20(14)5)19-15-17-8-12(11(4)21)10(3)18-15/h6-9,13H,1-5H3,(H,17,18,19)
• InChIKey: XZZXDIQEFNZQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{[2-methyl-1-(1-methylimidazol-2-yl)propyl]amino}pyrimidin-5-yl)ethanone
• 别名: 1-(4-methyl-2-{[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.74105984
• LogD (pH = 7.4): 1.2345027
• Log P: 1.2494223
• 摩尔折射率: 83.137 cm^3
• 极化性: 30.722229 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.182208
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.14
• LOG S: -3.01
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4