5-[(2R,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 709386
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: N1(C(=O)c2cnc(nc2)NC)C[C@H](N(C[C@H]1C)CC=C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@@H](C)N(C[C@H]1C)CC=C
• InChI: InChI=1S/C15H23N5O/c1-5-6-19-9-12(3)20(10-11(19)2)14(21)13-7-17-15(16-4)18-8-13/h5,7-8,11-12H,1,6,9-10H2,2-4H3,(H,16,17,18)/t11-,12-/m1/s1
• InChIKey: ZMRCLSVWHYJTAI-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[(2R,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carbonyl]-N-methylpyrimidin-2-amine
• 别名: 5-{[(2R*,5R*)-4-allyl-2,5-dimethylpiperazin-1-yl]carbonyl}-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.81374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52822226
• LogD (pH = 7.4): 0.7849699
• Log P: 0.9108115
• 摩尔折射率: 85.7843 cm^3
• 极化性: 31.489202 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.72
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4