2-[4-(2-methyl-6-propylpyrimidin-4-yl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 706322
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(N2CC(N(CC=C(C)C)CC2)CCO)nc(nc(c1)CCC)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)c1cc(CCC)nc(n1)C
• InChI: InChI=1S/C19H32N4O/c1-5-6-17-13-19(21-16(4)20-17)23-11-10-22(9-7-15(2)3)18(14-23)8-12-24/h7,13,18,24H,5-6,8-12,14H2,1-4H3
• InChIKey: LMMZWESWHUDUQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methyl-6-propylpyrimidin-4-yl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2-methyl-6-propylpyrimidin-4-yl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
• 别名: 2-[1-(3-methyl-2-buten-1-yl)-4-(2-methyl-6-propyl-4-pyrimidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27072412
• LogD (pH = 7.4): 2.808265
• Log P: 3.2680228
• 摩尔折射率: 101.9044 cm^3
• 极化性: 38.3202 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.28
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7