2-methyl-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyrimidin-4-ol

• ChemBase编号: 475135
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-15-20-14-17(18(24)21-15)19(25)23-12-10-22(11-13-23)9-5-8-16-6-3-2-4-7-16/h2-8,14H,9-13H2,1H3,(H,20,21,24)/b8-5+
• InChIKey: HHNDICZEWATGOS-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyrimidin-4-ol
• 别名: 2-methyl-5-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.938787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3154755
• LogD (pH = 7.4): 3.0365486
• Log P: 3.0611162
• 摩尔折射率: 99.4942 cm^3
• 极化性: 36.863213 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.35
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4