2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 434328
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CCCC2)nc(Oc2c(cc(CN3CCCC3)cc2)C)cnc1
• Canonical SMILES: Cc1cc(ccc1Oc1cncc(n1)C(=O)N1CCCC1)CN1CCCC1
• InChI: InChI=1S/C21H26N4O2/c1-16-12-17(15-24-8-2-3-9-24)6-7-19(16)27-20-14-22-13-18(23-20)21(26)25-10-4-5-11-25/h6-7,12-14H,2-5,8-11,15H2,1H3
• InChIKey: UXSYFDPYSPUKTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(pyrrolidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61759424
• LogD (pH = 7.4): 0.9762102
• Log P: 2.5829015
• 摩尔折射率: 105.4642 cm^3
• 极化性: 40.113003 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.84
• LOG S: -3.44
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5