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

• ChemBase编号: 557693
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H18N4O3/c1-10-7-15(22)21-17(20-10)19-6-5-18-16(23)12-3-4-14-13(9-12)8-11(2)24-14/h3-4,7-9H,5-6H2,1-2H3,(H,18,23)(H2,19,20,21,22)
• InChIKey: XIQGRWWITCKULD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101963
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.90504
• LogD (pH = 7.4): 0.9210294
• Log P: 0.92894125
• 摩尔折射率: 90.7971 cm^3
• 极化性: 34.302456 Å^3
• 极化表面积: 95.73 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: 3
• Log P: 1.83
• LOG S: -3.15
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 5