N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 682876
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(c2c(NC(=O)c3ncc(nc3)O)cc(C(=O)N)cc2)C(C)CCCC1
• Canonical SMILES: CC1CCCCN1c1ccc(cc1NC(=O)c1cnc(cn1)O)C(=O)N
• InChI: InChI=1S/C18H21N5O3/c1-11-4-2-3-7-23(11)15-6-5-12(17(19)25)8-13(15)22-18(26)14-9-21-16(24)10-20-14/h5-6,8-11H,2-4,7H2,1H3,(H2,19,25)(H,21,24)(H,22,26)
• InChIKey: UDBPDPRFYSDJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-5-hydroxypyrazine-2-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-(2-methylpiperidin-1-yl)phenyl]-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.777396
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5312207
• LogD (pH = 7.4): 1.5303599
• Log P: 1.5321536
• 摩尔折射率: 99.2679 cm^3
• 极化性: 36.102364 Å^3
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 4