3-{methyl[6-(morpholin-4-yl)pyrimidin-4-yl]amino}-1-phenylpropan-1-ol

• ChemBase编号: 632559
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(cc(ncn1)N(CCC(c1ccccc1)O)C)N1CCOCC1
• Canonical SMILES: OC(c1ccccc1)CCN(c1ncnc(c1)N1CCOCC1)C
• InChI: InChI=1S/C18H24N4O2/c1-21(8-7-16(23)15-5-3-2-4-6-15)17-13-18(20-14-19-17)22-9-11-24-12-10-22/h2-6,13-14,16,23H,7-12H2,1H3
• InChIKey: WOGVIQMFIBIMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[6-(morpholin-4-yl)pyrimidin-4-yl]amino}-1-phenylpropan-1-ol
• IUPAC传统名: 3-{methyl[6-(morpholin-4-yl)pyrimidin-4-yl]amino}-1-phenylpropan-1-ol
• 别名: 3-[methyl(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.442725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0762134
• LogD (pH = 7.4): 2.27307
• Log P: 2.3903358
• 摩尔折射率: 96.7215 cm^3
• 极化性: 35.715366 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.62
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6