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

• ChemBase编号: 839451
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(nc(cc(n1)C)C)CCNCc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H32N4O3/c1-17-12-18(2)25-22(24-17)6-7-23-14-19-4-3-5-21(13-19)29-16-20(27)15-26-8-10-28-11-9-26/h3-5,12-13,20,23,27H,6-11,14-16H2,1-2H3
• InChIKey: ZXBKQPRLGLINJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078807
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1114645
• LogD (pH = 7.4): -0.6123898
• Log P: 1.2361647
• 摩尔折射率: 113.4953 cm^3
• 极化性: 44.30801 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: 1.33
• LOG S: -2.61
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 10