4-methyl-6-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-5-(prop-2-en-1-yl)pyrimidin-2-amine

• ChemBase编号: 629102
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCN(CC1)Cc1nccn1C)N
• InChI: InChI=1S/C17H25N7/c1-4-5-14-13(2)20-17(18)21-16(14)24-10-8-23(9-11-24)12-15-19-6-7-22(15)3/h4,6-7H,1,5,8-12H2,2-3H3,(H2,18,20,21)
• InChIKey: YQHGAMMYXOZLDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-5-(prop-2-en-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-5-(prop-2-en-1-yl)pyrimidin-2-amine
• 别名: 5-allyl-4-methyl-6-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.982416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.94324434
• LogD (pH = 7.4): 1.0004703
• Log P: 1.582003
• 摩尔折射率: 98.8308 cm^3
• 极化性: 36.03122 Å^3
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.9
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 5