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

• ChemBase编号: 714470
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)[C@H](N)C(C)C)cccn1
• Canonical SMILES: CC([C@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C)N)C
• InChI: InChI=1S/C22H31N5O/c1-16(2)20(23)22(28)25-15-18-8-6-10-24-21(18)27-13-11-26(12-14-27)19-9-5-4-7-17(19)3/h4-10,16,20H,11-15,23H2,1-3H3,(H,25,28)/t20-/m1/s1
• InChIKey: NVUJENJLEYZCHQ-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.208213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21909761
• LogD (pH = 7.4): 2.0224826
• Log P: 3.1864805
• 摩尔折射率: 114.9994 cm^3
• 极化性: 43.490814 Å^3
• 极化表面积: 74.49 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: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.63
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6