2-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-4-amine

• ChemBase编号: 624169
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(nc(nc(c1)N)C)N1CC(NCC1)c1ccccc1
• Canonical SMILES: Nc1cc(nc(n1)C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C15H19N5/c1-11-18-14(16)9-15(19-11)20-8-7-17-13(10-20)12-5-3-2-4-6-12/h2-6,9,13,17H,7-8,10H2,1H3,(H2,16,18,19)
• InChIKey: ALUSIDXCXLQOEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-4-amine
• 别名: 2-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5822659
• LogD (pH = 7.4): 0.61853224
• Log P: 2.4351015
• 摩尔折射率: 82.1409 cm^3
• 极化性: 30.330986 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -0.8
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2