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

• ChemBase编号: 737981
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCc1nc2c([nH]1)cc(c(c2)C)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H25N5O2/c1-12-9-16-17(10-13(12)2)24-18(23-16)5-7-21-19(26)6-8-25-15(4)11-14(3)22-20(25)27/h9-11H,5-8H2,1-4H3,(H,21,26)(H,23,24)
• InChIKey: CWCCFOMKCIWEJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.284753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.94456923
• LogD (pH = 7.4): 1.498628
• Log P: 1.5149002
• 摩尔折射率: 105.4059 cm^3
• 极化性: 40.597076 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.27
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6