3-[(3R,4S)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 758317
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C20H30N6O2/c1-23-9-11-24(12-10-23)18-5-8-25(14-16(18)4-2-13-27)19(28)17-15-26-7-3-6-21-20(26)22-17/h3,6-7,15-16,18,27H,2,4-5,8-14H2,1H3/t16-,18+/m1/s1
• InChIKey: JRXFTZCDAWBKGI-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8075967
• LogD (pH = 7.4): -2.1401548
• Log P: -0.7031544
• 摩尔折射率: 110.3377 cm^3
• 极化性: 41.418385 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.78565

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.75
• LOG S: -1.83
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5