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

• ChemBase编号: 645120
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCCc1[nH]c(=O)cc(n1)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H25N5O2/c1-4-15(25-16-9-7-6-8-14(16)23-18(25)5-2)20(27)21-11-10-17-22-13(3)12-19(26)24-17/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,21,27)(H,22,24,26)
• InChIKey: ACVYAGCLGRXGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 9.247254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3838593
• LogD (pH = 7.4): 1.9040384
• Log P: 1.9241146
• 摩尔折射率: 104.0633 cm^3
• 极化性: 40.6756 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.74
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 7