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

• ChemBase编号: 390150
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(c1c(nc(N2CCN(CC2)C)nc1)C)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1cnc(nc1C)N1CCN(CC1)C
• InChI: InChI=1S/C17H27N5O2/c1-4-14-12-24-10-9-22(14)16(23)15-11-18-17(19-13(15)2)21-7-5-20(3)6-8-21/h11,14H,4-10,12H2,1-3H3/t14-/m0/s1
• InChIKey: MAOKGLSRCZAETQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]morpholine
• IUPAC传统名: (3S)-3-ethyl-4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]morpholine
• 别名: (3S)-3-ethyl-4-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8353527
• LogD (pH = 7.4): 0.6341309
• Log P: 0.83364445
• 摩尔折射率: 94.6276 cm^3
• 极化性: 35.319405 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.19
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3