N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 451625
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H17N7O2/c1-11-7-14(25)24-17(23-11)20-6-5-19-16(26)13-9-21-15(22-10-13)12-3-2-4-18-8-12/h2-4,7-10H,5-6H2,1H3,(H,19,26)(H2,20,23,24,25)
• InChIKey: GAULBCSSBITESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.54
• LOG S: -2.61
• 极化表面积: 125.55 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 3
• LogD (pH = 5.5): 0.09519818
• LogD (pH = 7.4): 0.124556474
• Log P: 0.13292684
• 摩尔折射率: 106.7248 cm^3
• 极化性: 35.78385 Å^3
• 极化表面积: 121.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.101948
• 质子受体: 7