2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 474825
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(N2CC(N(Cc3nc(ccc3)C)CC2)CCO)cc(nc1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H26N6O/c1-13-4-3-5-15(20-13)11-23-7-8-24(12-16(23)6-9-25)17-10-14(2)21-18(19)22-17/h3-5,10,16,25H,6-9,11-12H2,1-2H3,(H2,19,21,22)
• InChIKey: GAVPUBFVTULOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(2-amino-6-methyl-4-pyrimidinyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.888296
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1438649
• LogD (pH = 7.4): -0.0105556715
• Log P: 0.7298542
• 摩尔折射率: 100.1053 cm^3
• 极化性: 37.345867 Å^3
• 极化表面积: 91.4 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: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: 0.17
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5