N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 435647
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(cc(nc1C)CCNC(=O)CCN1CCN(c2cc(ccc2)C)CC1)O
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C21H29N5O2/c1-16-4-3-5-19(14-16)26-12-10-25(11-13-26)9-7-20(27)22-8-6-18-15-21(28)24-17(2)23-18/h3-5,14-15H,6-13H2,1-2H3,(H,22,27)(H,23,24,28)
• InChIKey: QWWJSCADKXOXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.010062
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.05449323
• LogD (pH = 7.4): 1.8427193
• Log P: 2.665566
• 摩尔折射率: 111.4537 cm^3
• 极化性: 41.9899 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.35
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7