(3S,4S)-1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 711964
• 分子式: C17H30N6OS
• 平均质量: 366.5247
• 单一同位素质量: 366.22018061
• SMILES: N1(c2nc(nc(c2)N)SCCCC)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C17H30N6OS/c1-3-4-9-25-17-19-15(18)10-16(20-17)23-11-13(14(24)12-23)22-7-5-21(2)6-8-22/h10,13-14,24H,3-9,11-12H2,1-2H3,(H2,18,19,20)/t13-,14-/m0/s1
• InChIKey: JCGHQLQISOWSSC-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[6-amino-2-(butylthio)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.168026
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7343684
• LogD (pH = 7.4): 1.3003533
• Log P: 2.1685638
• 摩尔折射率: 106.8389 cm^3
• 极化性: 40.046513 Å^3
• 极化表面积: 81.75 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: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.76
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6