(2R)-2-hydroxy-3-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide

• ChemBase编号: 524820
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)[C@@H](C(C)C)O)cccn1
• Canonical SMILES: CC([C@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1)O)C
• InChI: InChI=1S/C20H27N5O2/c1-15(2)18(26)20(27)23-14-16-6-5-9-22-19(16)25-12-10-24(11-13-25)17-7-3-4-8-21-17/h3-9,15,18,26H,10-14H2,1-2H3,(H,23,27)/t18-/m1/s1
• InChIKey: SETGGCZCTGCHNF-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-3-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• IUPAC传统名: (2R)-2-hydroxy-3-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• 别名: (2R)-2-hydroxy-3-methyl-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 12.88735
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.60992455
• LogD (pH = 7.4): 2.0917692
• Log P: 2.1567261
• 摩尔折射率: 106.4573 cm^3
• 极化性: 39.920944 Å^3
• 极化表面积: 81.59 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: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.81
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6