6-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide

• ChemBase编号: 577780
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nc(Oc2cc(c(CN3CCCC3)cc2)OC)cnc1)C(=O)N
• Canonical SMILES: COc1cc(ccc1CN1CCCC1)Oc1cncc(n1)C(=O)N
• InChI: InChI=1S/C17H20N4O3/c1-23-15-8-13(5-4-12(15)11-21-6-2-3-7-21)24-16-10-19-9-14(20-16)17(18)22/h4-5,8-10H,2-3,6-7,11H2,1H3,(H2,18,22)
• InChIKey: LUQSUOXZIVVTQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide
• IUPAC传统名: 6-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide
• 别名: 6-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.803878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6549942
• LogD (pH = 7.4): 0.11700697
• Log P: 1.0586593
• 摩尔折射率: 89.5518 cm^3
• 极化性: 34.247395 Å^3
• 极化表面积: 90.57 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.58
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 6