methyl 4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 851531
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C16H17N5O3/c1-24-16(23)21-8-6-20(7-9-21)15(22)13-10-18-14(19-11-13)12-2-4-17-5-3-12/h2-5,10-11H,6-9H2,1H3
• InChIKey: PHSALEQEOJKEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• 别名: methyl 4-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15892112
• LogD (pH = 7.4): 0.16084056
• Log P: 0.1608651
• 摩尔折射率: 96.7932 cm^3
• 极化性: 33.022785 Å^3
• 极化表面积: 88.52 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: 6
• 质子供体: 0
• Log P: -1.33
• LOG S: -1.76
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 3