1-(azocan-1-yl)-3-[4-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase编号: 782756
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: n1c(nc(cc1C)C)CNCc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2nc(C)cc(n2)C)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C25H38N4O3/c1-19-13-20(2)28-25(27-19)16-26-15-21-9-10-23(24(14-21)31-3)32-18-22(30)17-29-11-7-5-4-6-8-12-29/h9-10,13-14,22,26,30H,4-8,11-12,15-18H2,1-3H3
• InChIKey: BKEHKIMQQFQTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[4-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[4-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[4-({[(4,6-dimethyl-2-pyrimidinyl)methyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079112
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.814962
• LogD (pH = 7.4): 0.7183486
• Log P: 2.7776828
• 摩尔折射率: 127.5286 cm^3
• 极化性: 49.89288 Å^3
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.79
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 9