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

• ChemBase编号: 724152
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H17N7O/c26-18(15-11-22-17(23-12-15)14-1-3-19-4-2-14)25-9-7-24(8-10-25)16-13-20-5-6-21-16/h1-6,11-13H,7-10H2
• InChIKey: MUVDGOGQGIHJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• 别名: 5-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.3935357
• LogD (pH = 7.4): 0.3955626
• Log P: 0.39558852
• 摩尔折射率: 107.3966 cm^3
• 极化性: 36.344975 Å^3
• 极化表面积: 88.0 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: -1.02
• LOG S: -2.17
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3