3-butyl-4-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methylpiperazin-2-one

• ChemBase编号: 481442
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C16H25N5O2/c1-4-6-7-13-15(23)20(3)8-9-21(13)14(22)12-10-18-16(17-5-2)19-11-12/h10-11,13H,4-9H2,1-3H3,(H,17,18,19)
• InChIKey: YIRCACPABRLMOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.310709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7833056
• LogD (pH = 7.4): 0.78339076
• Log P: 0.78339183
• 摩尔折射率: 90.4336 cm^3
• 极化性: 33.286682 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.83
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6