2-({2-amino-6-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 661438
• 分子式: C17H31N7O2
• 平均质量: 365.47374
• 单一同位素质量: 365.25392327
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1nc(N)nc(c1)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C17H31N7O2/c1-22-3-5-23(6-4-22)9-13-10-24(11-14(13)12-26)16-8-15(19-2-7-25)20-17(18)21-16/h8,13-14,25-26H,2-7,9-12H2,1H3,(H3,18,19,20,21)/t13-,14-/m1/s1
• InChIKey: CNTGKPIGNYUPNQ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-amino-6-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({2-amino-6-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-[(2-amino-6-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}pyrimidin-4-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.186492
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -5.3440356
• LogD (pH = 7.4): -2.4245825
• Log P: -1.119404
• 摩尔折射率: 106.8313 cm^3
• 极化性: 38.753113 Å^3
• 极化表面积: 114.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.88
• LOG S: -0.1
• 极化表面积: 114.01 Å^2
• 可自由旋转的化学键: 7