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

• ChemBase编号: 757019
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(ncc(C(=O)NCCc2cnccc2)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCc1cccnc1
• InChI: InChI=1S/C18H17N5O/c24-17(20-10-8-14-5-4-9-19-11-14)15-12-21-18(22-13-15)23-16-6-2-1-3-7-16/h1-7,9,11-13H,8,10H2,(H,20,24)(H,21,22,23)
• InChIKey: QJBVTCDNRLZGJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.756952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9473287
• LogD (pH = 7.4): 2.0369182
• Log P: 2.0382254
• 摩尔折射率: 92.3403 cm^3
• 极化性: 34.482067 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -1.15
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6