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

• ChemBase编号: 488213
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N(CC(COc1c(cc(cc1)CNCCc1nccnc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(CNCCc2cnccn2)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C24H36N4O3/c1-28(21-6-4-3-5-7-21)17-22(29)18-31-23-9-8-19(14-24(23)30-2)15-25-11-10-20-16-26-12-13-27-20/h8-9,12-14,16,21-22,25,29H,3-7,10-11,15,17-18H2,1-2H3
• InChIKey: CTFCVCCVGKRRCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079433
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.5315914
• LogD (pH = 7.4): -2.1095526
• Log P: 2.011445
• 摩尔折射率: 121.7042 cm^3
• 极化性: 48.12817 Å^3
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.91
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 11