2-(ethylamino)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 397837
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(C(=O)NCCNc2c(cncc2)C)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C15H20N6O/c1-3-17-15-20-9-12(10-21-15)14(22)19-7-6-18-13-4-5-16-8-11(13)2/h4-5,8-10H,3,6-7H2,1-2H3,(H,16,18)(H,19,22)(H,17,20,21)
• InChIKey: WQSPEZAPOUMUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.702524
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7820012
• LogD (pH = 7.4): -0.72953486
• Log P: 0.20267189
• 摩尔折射率: 88.7529 cm^3
• 极化性: 31.495068 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: 0.72
• LOG S: -2.01
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 7