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

• ChemBase编号: 784993
• 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)NCCc1nc(nc(c1)O)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C20H25N5O2/c1-4-16(25-17-9-7-6-8-15(17)24-18(25)5-2)20(27)21-11-10-14-12-19(26)23-13(3)22-14/h6-9,12,16H,4-5,10-11H2,1-3H3,(H,21,27)(H,22,23,26)
• InChIKey: DWWOSWMTLWJWAA-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-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.008312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.837961
• LogD (pH = 7.4): 3.3672626
• Log P: 3.3819816
• 摩尔折射率: 103.1271 cm^3
• 极化性: 40.67676 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.07
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7