2-(phenylamino)-N-{2-[(pyridin-3-yl)amino]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 398533
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(ncc(C(=O)NCCNc2cnccc2)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCNc1cccnc1
• InChI: InChI=1S/C18H18N6O/c25-17(21-10-9-20-16-7-4-8-19-13-16)14-11-22-18(23-12-14)24-15-5-2-1-3-6-15/h1-8,11-13,20H,9-10H2,(H,21,25)(H,22,23,24)
• InChIKey: MEHADUJVEAPMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-{2-[(pyridin-3-yl)amino]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(phenylamino)-N-[2-(pyridin-3-ylamino)ethyl]pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(3-pyridinylamino)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.754398
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0231236
• LogD (pH = 7.4): 1.2942067
• Log P: 1.2995902
• 摩尔折射率: 97.2555 cm^3
• 极化性: 35.628197 Å^3
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.03
• LOG S: -2.92
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 7