5-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}-2,4-dimethylpyrimidine

• ChemBase编号: 651762
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2cc(OC)ccc2)c(nc(nc1)C)C
• Canonical SMILES: COc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-15-19(14-21-16(2)22-15)20(25)24-9-7-23(8-10-24)11-12-27-18-6-4-5-17(13-18)26-3/h4-6,13-14H,7-12H2,1-3H3
• InChIKey: QWAQBYODDVZGLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}-2,4-dimethylpyrimidine
• IUPAC传统名: 5-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}-2,4-dimethylpyrimidine
• 别名: 5-({4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}carbonyl)-2,4-dimethylpyrimidine

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.49
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.3326246
• LogD (pH = 7.4): 1.197617
• Log P: 1.2341981
• 摩尔折射率: 103.8755 cm^3
• 极化性: 39.551067 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6