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

• ChemBase编号: 496006
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H22N6O/c28-20(17-14-23-21(24-15-17)25-18-6-2-1-3-7-18)27-12-10-26(11-13-27)16-19-8-4-5-9-22-19/h1-9,14-15H,10-13,16H2,(H,23,24,25)
• InChIKey: ZRHBYWMFEUCJNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.810744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6584333
• LogD (pH = 7.4): 1.8977348
• Log P: 1.9018319
• 摩尔折射率: 108.0099 cm^3
• 极化性: 40.80399 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.02
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5