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

• ChemBase编号: 604231
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: C(=O)(c1c(nc(N2CCN(CC2)C)nc1)C)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cnc(nc1C)N1CCN(CC1)C
• InChI: InChI=1S/C20H34N6O/c1-6-17-14-25(11-12-26(17)15(2)3)19(27)18-13-21-20(22-16(18)4)24-9-7-23(5)8-10-24/h13,15,17H,6-12,14H2,1-5H3
• InChIKey: XLAYNUAXEDNKDV-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-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-4-methyl-2-(4-methyl-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2930462
• LogD (pH = 7.4): 0.91102105
• Log P: 1.6726475
• 摩尔折射率: 110.7706 cm^3
• 极化性: 41.65626 Å^3
• 极化表面积: 55.81 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: 1.99
• LOG S: -3.63
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4