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

• ChemBase编号: 571439
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(nc(Oc2c(cc(CN3CCCC3)cc2)Cl)cnc1)C(=O)N
• Canonical SMILES: Clc1cc(ccc1Oc1cncc(n1)C(=O)N)CN1CCCC1
• InChI: InChI=1S/C16H17ClN4O2/c17-12-7-11(10-21-5-1-2-6-21)3-4-14(12)23-15-9-19-8-13(20-15)16(18)22/h3-4,7-9H,1-2,5-6,10H2,(H2,18,22)
• InChIKey: RDCNDMYASRKQNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 33.633286 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
• Acid pKa: 12.801758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55783194
• LogD (pH = 7.4): 1.1935766
• Log P: 1.8203752
• 摩尔折射率: 87.8934 cm^3

Provided by Chembridge

• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.62