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

• ChemBase编号: 826119
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)[C@@H](N)CC)cccn1
• Canonical SMILES: CC[C@@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C)N
• InChI: InChI=1S/C21H29N5O/c1-3-18(22)21(27)24-15-17-8-6-10-23-20(17)26-13-11-25(12-14-26)19-9-5-4-7-16(19)2/h4-10,18H,3,11-15,22H2,1-2H3,(H,24,27)/t18-/m0/s1
• InChIKey: XKPKBVGEKKQSOB-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.168169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54905176
• LogD (pH = 7.4): 1.7178991
• Log P: 2.8215077
• 摩尔折射率: 110.5278 cm^3
• 极化性: 41.64745 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: 1.58
• LOG S: -3.23
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6