methyl 3-[({2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}carbamoyl)amino]benzoate

• ChemBase编号: 780162
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(N2CCN(CC2)CCNC(=O)Nc2cc(C(=O)OC)ccc2)ncccn1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N6O3/c1-28-17(26)15-4-2-5-16(14-15)23-19(27)22-8-9-24-10-12-25(13-11-24)18-20-6-3-7-21-18/h2-7,14H,8-13H2,1H3,(H2,22,23,27)
• InChIKey: ZWTDCWGHGXOYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}carbamoyl)amino]benzoate
• IUPAC传统名: methyl 3-[({2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}carbamoyl)amino]benzoate
• 别名: methyl 3-[({[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.147823
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6157392
• LogD (pH = 7.4): 1.5698882
• Log P: 1.6167237
• 摩尔折射率: 107.6977 cm^3
• 极化性: 39.746925 Å^3
• 极化表面积: 99.69 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: 6
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.13
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 7