4-[(2R,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 596092
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1(c2c(C(=O)O)cncn2)C[C@H](N(C[C@H]1C)CC=C)C
• Canonical SMILES: C=CCN1C[C@@H](C)N(C[C@H]1C)c1ncncc1C(=O)O
• InChI: InChI=1S/C14H20N4O2/c1-4-5-17-7-11(3)18(8-10(17)2)13-12(14(19)20)6-15-9-16-13/h4,6,9-11H,1,5,7-8H2,2-3H3,(H,19,20)/t10-,11-/m1/s1
• InChIKey: HEYMPSSDRMTGPB-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[(2R,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[(2R*,5R*)-4-allyl-2,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2188091
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8949499
• LogD (pH = 7.4): -0.99275595
• Log P: -0.8274779
• 摩尔折射率: 78.771 cm^3
• 极化性: 29.150023 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: 1.83
• LOG S: -3.16
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4