6-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide

• ChemBase编号: 760677
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1(c(cc(cc1OC)Oc1nc(C(=O)N)cnc1)Cl)CN1CCCC1
• Canonical SMILES: COc1cc(Oc2cncc(n2)C(=O)N)cc(c1CN1CCCC1)Cl
• InChI: InChI=1S/C17H19ClN4O3/c1-24-15-7-11(25-16-9-20-8-14(21-16)17(19)23)6-13(18)12(15)10-22-4-2-3-5-22/h6-9H,2-5,10H2,1H3,(H2,19,23)
• InChIKey: ZXUGHWSSEADMIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide
• IUPAC传统名: 6-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide
• 别名: 6-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.803688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22275315
• LogD (pH = 7.4): 1.3665777
• Log P: 1.662704
• 摩尔折射率: 94.3566 cm^3
• 极化性: 36.164112 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: 2.11
• LOG S: -3.65
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 6