N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 348777
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)c1c(nc(nc1)C)O
• Canonical SMILES: CCn1c(CCNC(=O)c2cnc(nc2O)C)nc2c1cccc2
• InChI: InChI=1S/C17H19N5O2/c1-3-22-14-7-5-4-6-13(14)21-15(22)8-9-18-16(23)12-10-19-11(2)20-17(12)24/h4-7,10H,3,8-9H2,1-2H3,(H,18,23)(H,19,20,24)
• InChIKey: UDULLXRXOOGNHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.947705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.391937
• LogD (pH = 7.4): 2.557018
• Log P: 2.5597692
• 摩尔折射率: 90.811 cm^3
• 极化性: 34.94309 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.31
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5