1-[2-methoxy-5-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 521375
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(OCC(CN2CCCC2)O)c(ccc(c1)CNCCc1nccnc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCCc1cnccn1
• InChI: InChI=1S/C21H30N4O3/c1-27-20-5-4-17(13-22-7-6-18-14-23-8-9-24-18)12-21(20)28-16-19(26)15-25-10-2-3-11-25/h4-5,8-9,12,14,19,22,26H,2-3,6-7,10-11,13,15-16H2,1H3
• InChIKey: BNFDQSYANADYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({[2-(2-pyrazinyl)ethyl]amino}methyl)phenoxy]-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078954
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.6031632
• LogD (pH = 7.4): -2.6167955
• Log P: 0.6179721
• 摩尔折射率: 108.231 cm^3
• 极化性: 42.60382 Å^3
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.98
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 10