3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]propanamide

• ChemBase编号: 556660
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCc1ncc(nc1)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCc1cnc(cn1)C)cccc2
• InChI: InChI=1S/C17H19N5O2/c1-12-8-19-13(9-18-12)10-20-17(24)6-7-22-15-5-3-2-4-14(15)21-16(22)11-23/h2-5,8-9,23H,6-7,10-11H2,1H3,(H,20,24)
• InChIKey: JGGGCZOGZYSYJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.646484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.62731534
• LogD (pH = 7.4): -0.57797354
• Log P: -0.5773034
• 摩尔折射率: 87.8791 cm^3
• 极化性: 35.23847 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: -0.01
• LOG S: -2.87
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6