N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 740442
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H20N4O3/c1-11-8-15(22)21-17(20-11)19-7-6-18-16(23)13-9-12-4-2-3-5-14(12)24-10-13/h2-5,8,13H,6-7,9-10H2,1H3,(H,18,23)(H2,19,20,21,22)
• InChIKey: WNXJQYPGZOAXKW-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}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.101968
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.59341764
• LogD (pH = 7.4): 0.61018765
• Log P: 0.6181115
• 摩尔折射率: 90.0098 cm^3
• 极化性: 33.871487 Å^3
• 极化表面积: 91.82 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: 0.51
• LOG S: -2.03
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5