5-hydroxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 437964
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1cnccc1)c1ncc(nc1)O
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnc(cn1)O)Cc1cccnc1
• InChI: InChI=1S/C17H21N5O2/c1-21-7-4-14(5-8-21)22(12-13-3-2-6-18-9-13)17(24)15-10-20-16(23)11-19-15/h2-3,6,9-11,14H,4-5,7-8,12H2,1H3,(H,20,23)
• InChIKey: FUMNOGUHGXTFFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-(1-methyl-4-piperidinyl)-N-(3-pyridinylmethyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.708466
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7746022
• LogD (pH = 7.4): -0.9445349
• Log P: -0.11808281
• 摩尔折射率: 90.4452 cm^3
• 极化性: 34.38343 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: -0.6
• LOG S: -1.08
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4