4-(4-chlorophenyl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]butanamide

• ChemBase编号: 520615
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: n1c(cc(nc1C)CCNC(=O)CCCc1ccc(Cl)cc1)O
• Canonical SMILES: O=C(NCCc1cc(O)nc(n1)C)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-12-20-15(11-17(23)21-12)9-10-19-16(22)4-2-3-13-5-7-14(18)8-6-13/h5-8,11H,2-4,9-10H2,1H3,(H,19,22)(H,20,21,23)
• InChIKey: NYYUDWJVJVBLID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]butanamide
• 别名: 4-(4-chlorophenyl)-N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.007593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4717798
• LogD (pH = 7.4): 3.4717822
• Log P: 3.471793
• 摩尔折射率: 90.4642 cm^3
• 极化性: 34.64028 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.73
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7