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

• ChemBase编号: 469859
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-13-12-14(2)24(19(26)21-13)11-9-18(25)20-10-5-8-17-22-15-6-3-4-7-16(15)23-17/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: DEKPYMUJSIGYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
• 别名: N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53913844
• LogD (pH = 7.4): 0.77262926
• Log P: 0.7767186
• 摩尔折射率: 100.0785 cm^3
• 极化性: 38.913895 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.834314

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.69
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 7