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

• ChemBase编号: 345251
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)[C@H](N)C(C)C)cccn1
• Canonical SMILES: CC([C@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1)N)C
• InChI: InChI=1S/C20H28N6O/c1-15(2)18(21)20(27)24-14-16-6-5-9-23-19(16)26-12-10-25(11-13-26)17-7-3-4-8-22-17/h3-9,15,18H,10-14,21H2,1-2H3,(H,24,27)/t18-/m1/s1
• InChIKey: PHHDFHXGRVQJHD-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.011872
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2197747
• LogD (pH = 7.4): 0.84395534
• Log P: 2.0498443
• 摩尔折射率: 108.1148 cm^3
• 极化性: 40.822224 Å^3
• 极化表面积: 87.38 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: 0.55
• LOG S: -2.36
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6