5-ethyl-2-methyl-4-{4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 438236
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nc(ncc1CC)C)N1CCC(N2CCN(C(=O)c3[nH]ccc3)CC2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)N1CCN(CC1)C(=O)c1[nH]ccc1)C
• InChI: InChI=1S/C21H30N6O/c1-3-17-15-23-16(2)24-20(17)26-9-6-18(7-10-26)25-11-13-27(14-12-25)21(28)19-5-4-8-22-19/h4-5,8,15,18,22H,3,6-7,9-14H2,1-2H3
• InChIKey: WKYJHSQSLMCZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-{4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-{4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 5-ethyl-2-methyl-4-{4-[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 13.757144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28167364
• LogD (pH = 7.4): 1.8368138
• Log P: 2.1072884
• 摩尔折射率: 112.8102 cm^3
• 极化性: 41.830387 Å^3
• 极化表面积: 68.36 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: 1
• Log P: 0.07
• LOG S: -3.36
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 4