N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-4-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 757870
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: [nH]1c(=O)cc(nc1C)CNC(=O)c1ccc(N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C17H20N4O2/c1-12-19-14(10-16(22)20-12)11-18-17(23)13-4-6-15(7-5-13)21-8-2-3-9-21/h4-7,10H,2-3,8-9,11H2,1H3,(H,18,23)(H,19,20,22)
• InChIKey: NTKYLRSFKWXRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-4-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-4-(pyrrolidin-1-yl)benzamide
• 别名: N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-4-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.2793255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7201565
• LogD (pH = 7.4): 0.7209424
• Log P: 0.7260594
• 摩尔折射率: 90.4539 cm^3
• 极化性: 32.962692 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.24
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4