(3S,4R)-3-ethyl-4-methyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase编号: 589635
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)(c1c(nc(N2CCN(CC2)C)nc1)C)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnc(nc1C)N1CCN(CC1)C
• InChI: InChI=1S/C19H31N5O2/c1-5-15-13-24(7-6-19(15,3)26)17(25)16-12-20-18(21-14(16)2)23-10-8-22(4)9-11-23/h12,15,26H,5-11,13H2,1-4H3/t15-,19+/m0/s1
• InChIKey: NAJIIDDRKULXHU-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708084
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0339259
• LogD (pH = 7.4): 0.43586972
• Log P: 0.635576
• 摩尔折射率: 103.9902 cm^3
• 极化性: 38.921513 Å^3
• 极化表面积: 72.8 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: 1
• Log P: 1.3
• LOG S: -2.95
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3