2-(ethylamino)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 447998
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C14H19N7O2/c1-3-15-13-18-7-10(8-19-13)12(23)16-4-5-17-14-20-9(2)6-11(22)21-14/h6-8H,3-5H2,1-2H3,(H,16,23)(H,15,18,19)(H2,17,20,21,22)
• InChIKey: PWMFDCKYLBZWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.101967
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.87160826
• LogD (pH = 7.4): -0.85283643
• Log P: -0.8448817
• 摩尔折射率: 88.359 cm^3
• 极化性: 31.27866 Å^3
• 极化表面积: 120.4 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: 5
• 质子供体: 4
• Log P: -1.03
• LOG S: -1.95
• 极化表面积: 124.69 Å^2
• 可自由旋转的化学键: 7