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

• ChemBase编号: 604164
• 分子式: C19H31N5O2S
• 平均质量: 393.54674
• 单一同位素质量: 393.21984626
• SMILES: N1(C(=O)c2cnc(nc2)SC)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C19H31N5O2S/c1-22-7-9-23(10-8-22)17-5-6-24(14-15(17)4-3-11-25)18(26)16-12-20-19(27-2)21-13-16/h12-13,15,17,25H,3-11,14H2,1-2H3/t15-,17+/m1/s1
• InChIKey: NVHXPMIOMUXKLB-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6518476
• LogD (pH = 7.4): -0.9891418
• Log P: 0.46043903
• 摩尔折射率: 111.3473 cm^3
• 极化性: 42.459656 Å^3
• 极化表面积: 72.8 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: 6
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.51
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6