N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 465183
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCc1nc([nH]c(=O)c1)C
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C16H17N5O3/c1-10-18-11(8-15(23)19-10)9-17-14(22)6-7-21-13-5-3-2-4-12(13)20-16(21)24/h2-5,8H,6-7,9H2,1H3,(H,17,22)(H,20,24)(H,18,19,23)
• InChIKey: MORYXTCIXYGMFK-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]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.279227
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5132754
• LogD (pH = 7.4): -0.5182503
• Log P: -0.5132059
• 摩尔折射率: 89.0648 cm^3
• 极化性: 32.57129 Å^3
• 极化表面积: 102.9 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: -0.18
• LOG S: -2.74
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 5