methyl 4-{[3-(2-methylpyrimidin-4-yl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 701995
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C18H21N5O3/c1-13-19-7-6-16(20-13)14-4-3-5-15(12-14)21-17(24)22-8-10-23(11-9-22)18(25)26-2/h3-7,12H,8-11H2,1-2H3,(H,21,24)
• InChIKey: UZIDNDHSDAEQFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(2-methylpyrimidin-4-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{[3-(2-methylpyrimidin-4-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: methyl 4-({[3-(2-methylpyrimidin-4-yl)phenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.18517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8756734
• LogD (pH = 7.4): 1.8772868
• Log P: 1.8773081
• 摩尔折射率: 97.3889 cm^3
• 极化性: 37.65399 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.05
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3