N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide

• ChemBase编号: 374392
• 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)NCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C19H23N5O2/c1-11-5-6-15-18(14(11)4)23-16(22-15)10-20-17(25)7-8-24-13(3)9-12(2)21-19(24)26/h5-6,9H,7-8,10H2,1-4H3,(H,20,25)(H,22,23)
• InChIKey: ZBYFJZOOJKKPKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
• 别名: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.241213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8322624
• LogD (pH = 7.4): 1.2675041
• Log P: 1.2778875
• 摩尔折射率: 100.7065 cm^3
• 极化性: 38.755966 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 0.93
• LOG S: -2.57
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5