1-[2-methoxy-6-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 315648
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCCc2nccnc2)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCCc1cnccn1
• InChI: InChI=1S/C21H30N4O4/c1-27-20-4-2-3-17(13-22-6-5-18-14-23-7-8-24-18)21(20)29-16-19(26)15-25-9-11-28-12-10-25/h2-4,7-8,14,19,22,26H,5-6,9-13,15-16H2,1H3
• InChIKey: NVLXSWVOCZLDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-6-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-6-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-6-({[2-(2-pyrazinyl)ethyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078601
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.9858432
• LogD (pH = 7.4): -1.4065324
• Log P: -0.006325867
• 摩尔折射率: 109.7645 cm^3
• 极化性: 43.30576 Å^3
• 极化表面积: 88.97 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: 8
• 质子供体: 2
• Log P: 0.07
• LOG S: -0.52
• 极化表面积: 88.97 Å^2
• 可自由旋转的化学键: 10