2-(ethylamino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 712678
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: c1(C(=O)NCc2ccncc2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C13H15N5O/c1-2-15-13-17-8-11(9-18-13)12(19)16-7-10-3-5-14-6-4-10/h3-6,8-9H,2,7H2,1H3,(H,16,19)(H,15,17,18)
• InChIKey: QOXVAGJFVJKLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-(4-pyridinylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.653576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.029450951
• LogD (pH = 7.4): 0.13760227
• Log P: 0.1392246
• 摩尔折射率: 74.0415 cm^3
• 极化性: 26.745745 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -1.08
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5