5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase编号: 719721
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cnc(nc1C)N1CCN(CC1)C
• InChI: InChI=1S/C21H27N5O2/c1-15-18(14-22-21(23-15)25-11-9-24(2)10-12-25)20(27)26-8-7-19(26)16-5-4-6-17(13-16)28-3/h4-6,13-14,19H,7-12H2,1-3H3
• InChIKey: KNILBTZBPJNDHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• 别名: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.040902346
• LogD (pH = 7.4): 1.4285543
• Log P: 1.6280513
• 摩尔折射率: 110.2527 cm^3
• 极化性: 41.19232 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.37
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4