2-{1-benzyl-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 324378
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(N2CC(N(Cc3ccccc3)CC2)CCO)cc(nc1NC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)c1cc(C)nc(n1)NC
• InChI: InChI=1S/C19H27N5O/c1-15-12-18(22-19(20-2)21-15)24-10-9-23(17(14-24)8-11-25)13-16-6-4-3-5-7-16/h3-7,12,17,25H,8-11,13-14H2,1-2H3,(H,20,21,22)
• InChIKey: IMBYBJFXQSSNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-benzyl-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-benzyl-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-benzyl-4-[6-methyl-2-(methylamino)-4-pyrimidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.886396
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0228212
• LogD (pH = 7.4): 0.912798
• Log P: 2.0363886
• 摩尔折射率: 103.6863 cm^3
• 极化性: 38.31816 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -1.69
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6