(3S,4S)-4-(4-methylpiperazin-1-yl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)pyrrolidin-3-ol

• ChemBase编号: 442024
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1cnc(nc1)NC(C)C)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C17H30N6O/c1-13(2)20-17-18-8-14(9-19-17)10-22-11-15(16(24)12-22)23-6-4-21(3)5-7-23/h8-9,13,15-16,24H,4-7,10-12H2,1-3H3,(H,18,19,20)/t15-,16-/m0/s1
• InChIKey: SJIVRYZTCZFSHE-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.164435
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0380883
• LogD (pH = 7.4): -1.0038736
• Log P: 0.03975064
• 摩尔折射率: 98.3051 cm^3
• 极化性: 37.35688 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.55
• LOG S: 0.48
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 5