6-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide

• ChemBase编号: 772893
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(Oc2c(cc(cc2C)CN2CCCC2)C)cnc1)C(=O)N
• Canonical SMILES: Cc1cc(CN2CCCC2)cc(c1Oc1cncc(n1)C(=O)N)C
• InChI: InChI=1S/C18H22N4O2/c1-12-7-14(11-22-5-3-4-6-22)8-13(2)17(12)24-16-10-20-9-15(21-16)18(19)23/h7-10H,3-6,11H2,1-2H3,(H2,19,23)
• InChIKey: SZLWEBWWDXBFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide
• IUPAC传统名: 6-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide
• 别名: 6-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.803706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98447555
• LogD (pH = 7.4): 0.5823652
• Log P: 2.2431734
• 摩尔折射率: 93.171 cm^3
• 极化性: 35.24339 Å^3
• 极化表面积: 81.34 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: 1
• Log P: 2.87
• LOG S: -4.03
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5