N-phenyl-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 783252
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H19N7O/c27-18(26-10-8-25(9-11-26)17-14-20-6-7-21-17)15-12-22-19(23-13-15)24-16-4-2-1-3-5-16/h1-7,12-14H,8-11H2,(H,22,23,24)
• InChIKey: SKVSJBISAZMBFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-phenyl-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N-phenyl-5-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• 极化性: 37.699722 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.810726
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3636792
• LogD (pH = 7.4): 1.3637891
• Log P: 1.3637922
• 摩尔折射率: 102.5746 cm^3

Provided by Chembridge

• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.02