methyl 6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine-4-carboxylate

• ChemBase编号: 713928
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(cc(C(=O)OC)ncn1)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H21N5O2/c1-13-4-3-5-18-15(13)11-21-6-8-22(9-7-21)16-10-14(17(23)24-2)19-12-20-16/h3-5,10,12H,6-9,11H2,1-2H3
• InChIKey: HVWDQVLWQGNBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine-4-carboxylate
• 别名: methyl 6-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9975395
• LogD (pH = 7.4): 1.8544295
• Log P: 1.8903776
• 摩尔折射率: 92.1425 cm^3
• 极化性: 34.58068 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: 0.19
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5