4-ethyl-6-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 864542
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)c1ncnc(c1)CC
• InChI: InChI=1S/C17H22N6O/c1-3-14-9-16(21-12-20-14)22-5-7-23(8-6-22)17(24)13-10-18-15(4-2)19-11-13/h9-12H,3-8H2,1-2H3
• InChIKey: HPOWZQFMVMDZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-ethyl-6-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 2-ethyl-5-{[4-(6-ethyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2873392
• LogD (pH = 7.4): 1.7284198
• Log P: 1.7384907
• 摩尔折射率: 93.5902 cm^3
• 极化性: 34.18486 Å^3
• 极化表面积: 75.11 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: -0.32
• LOG S: -2.62
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4