4-hydroxy-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 649954
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)c1c(nc(nc1)c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H21N5O2/c1-27-18-11-6-5-10-17(18)25-19(27)12-7-13-23-21(28)16-14-24-20(26-22(16)29)15-8-3-2-4-9-15/h2-6,8-11,14H,7,12-13H2,1H3,(H,23,28)(H,24,26,29)
• InChIKey: WIEKIIDPPKZJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.793362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1425786
• LogD (pH = 7.4): 4.3244767
• Log P: 4.3276243
• 摩尔折射率: 121.6041 cm^3
• 极化性: 43.462154 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: 3.6
• LOG S: -5.1
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6