2-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 851430
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(N2CC(N(CC=C(C)C)CC2)CCO)nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C22H31N5O/c1-16(2)8-11-26-12-13-27(15-19(26)9-14-28)22-23-10-7-21(25-22)20-6-5-17(3)24-18(20)4/h5-8,10,19,28H,9,11-15H2,1-4H3
• InChIKey: VKZNJRAGRLHSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[4-(2,6-dimethyl-3-pyridinyl)-2-pyrimidinyl]-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.015692374
• LogD (pH = 7.4): 2.1291523
• Log P: 2.5526993
• 摩尔折射率: 114.8834 cm^3
• 极化性: 44.71755 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.26
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6