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

• ChemBase编号: 391661
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N(CC(COc1c(cc(CN(Cc2nccnc2)C)cc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(Cc1cnccn1)C
• InChI: InChI=1S/C24H36N4O3/c1-27(16-20-14-25-11-12-26-20)15-19-9-10-23(24(13-19)30-3)31-18-22(29)17-28(2)21-7-5-4-6-8-21/h9-14,21-22,29H,4-8,15-18H2,1-3H3
• InChIKey: INNFYUGWKBZFPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079428
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.25269
• LogD (pH = 7.4): -0.2214132
• Log P: 2.1574802
• 摩尔折射率: 122.2995 cm^3
• 极化性: 48.20245 Å^3
• 极化表面积: 70.95 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: 1
• Log P: 2.25
• LOG S: -2.05
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 10