methyl 4-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]benzoate

• ChemBase编号: 755234
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(cc(C2CC2)ncn1)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H22N4O2/c1-25-19(24)15-4-6-16(7-5-15)22-8-10-23(11-9-22)18-12-17(14-2-3-14)20-13-21-18/h4-7,12-14H,2-3,8-11H2,1H3
• InChIKey: ZOUVZQFVYQKFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]benzoate
• 别名: methyl 4-[4-(6-cyclopropyl-4-pyrimidinyl)-1-piperazinyl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0956655
• LogD (pH = 7.4): 3.3994083
• Log P: 3.40512
• 摩尔折射率: 98.029 cm^3
• 极化性: 36.186176 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.17
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5