3-[(3R,4S)-1-(6-aminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 446303
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: N1(c2cc(ncn2)N)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1ncnc(c1)N
• InChI: InChI=1S/C17H30N6O/c1-21-6-8-22(9-7-21)15-4-5-23(12-14(15)3-2-10-24)17-11-16(18)19-13-20-17/h11,13-15,24H,2-10,12H2,1H3,(H2,18,19,20)/t14-,15+/m1/s1
• InChIKey: AVQLQAHUWWOFCK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(6-aminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(6-aminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(6-aminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.2671685
• LogD (pH = 7.4): -1.3806075
• Log P: 0.3234764
• 摩尔折射率: 99.5266 cm^3
• 极化性: 36.967342 Å^3
• 极化表面积: 81.75 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: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -0.04
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5