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

• ChemBase编号: 604523
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1cc(ncn1)O)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C18H21N5O2/c1-3-14(18(25)19-10-12-9-17(24)21-11-20-12)23-15-8-6-5-7-13(15)22-16(23)4-2/h5-9,11,14H,3-4,10H2,1-2H3,(H,19,25)(H,20,21,24)
• InChIKey: NCSRNCVNDUTTSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.668178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.925945
• LogD (pH = 7.4): 2.4514227
• Log P: 2.466111
• 摩尔折射率: 93.8033 cm^3
• 极化性: 37.068336 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.38
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6