4-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 758608
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c1(n(ccn1)C)C(Nc1nc(ccn1)C)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1nccc(n1)C)C
• InChI: InChI=1S/C13H19N5/c1-9(2)11(12-14-7-8-18(12)4)17-13-15-6-5-10(3)16-13/h5-9,11H,1-4H3,(H,15,16,17)
• InChIKey: NJOXZHHCGGQLTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]pyrimidin-2-amine
• 别名: 4-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.0936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1633413
• LogD (pH = 7.4): 1.6766118
• Log P: 1.6917748
• 摩尔折射率: 72.7342 cm^3
• 极化性: 26.974215 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.44
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4