N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 714816
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H20FN5O2/c1-9-15(10(2)21-17(25)20-9)16(24)19-7-3-4-14-22-12-6-5-11(18)8-13(12)23-14/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,24)(H,22,23)(H2,20,21,25)
• InChIKey: PPOLWYQZJFVCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.851308
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.0645083
• LogD (pH = 7.4): 0.3014395
• Log P: 0.30560893
• 摩尔折射率: 91.292 cm^3
• 极化性: 35.324875 Å^3
• 极化表面积: 98.91 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: 3
• 质子供体: 4
• Log P: 1.71
• LOG S: -3.18
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 5