5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-4-methyl-2-phenylpyrimidine

• ChemBase编号: 448726
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)C)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-5-18-14-24(11-12-25(18)15(2)3)21(26)19-13-22-20(23-16(19)4)17-9-7-6-8-10-17/h6-10,13,15,18H,5,11-12,14H2,1-4H3
• InChIKey: WSMVHNUBGMUKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-4-methyl-2-phenylpyrimidine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-4-methyl-2-phenylpyrimidine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-4-methyl-2-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.075167
• LogD (pH = 7.4): 2.8078744
• Log P: 3.3389604
• 摩尔折射率: 115.757 cm^3
• 极化性: 40.799843 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.17
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4