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

• ChemBase编号: 410171
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: C(=O)(N1CCN(c2ncccn2)CC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H19N7O/c27-17(25-9-11-26(12-10-25)19-20-7-4-8-21-19)15-13-22-18(23-14-15)24-16-5-2-1-3-6-16/h1-8,13-14H,9-12H2,(H,22,23,24)
• InChIKey: BUNDYDPKXVPOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-phenyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N-phenyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.810725
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9578303
• LogD (pH = 7.4): 1.9599267
• Log P: 1.9599551
• 摩尔折射率: 103.1852 cm^3
• 极化性: 37.702957 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.5
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4