N-cyclopropyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperazine-2-carboxamide

• ChemBase编号: 376502
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc(nc1)Nc1ccccc1)NC1CC1
• InChI: InChI=1S/C19H22N6O2/c26-17(23-15-6-7-15)16-12-20-8-9-25(16)18(27)13-10-21-19(22-11-13)24-14-4-2-1-3-5-14/h1-5,10-11,15-16,20H,6-9,12H2,(H,23,26)(H,21,22,24)
• InChIKey: FFYUQJDCOZNIQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperazine-2-carboxamide
• 别名: 1-[(2-anilino-5-pyrimidinyl)carbonyl]-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.793198
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0691125
• LogD (pH = 7.4): 0.33639392
• Log P: 0.5027489
• 摩尔折射率: 100.5417 cm^3
• 极化性: 38.139668 Å^3
• 极化表面积: 99.25 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: 3
• Log P: -1.13
• LOG S: -2.22
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 5