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

• ChemBase编号: 405544
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C(N)(C)C)cccn1
• Canonical SMILES: O=C(C(N)(C)C)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H26N6O/c1-19(2,20)18(26)23-14-15-6-5-9-22-17(15)25-12-10-24(11-13-25)16-7-3-4-8-21-16/h3-9H,10-14,20H2,1-2H3,(H,23,26)
• InChIKey: JTKPOFBUMXHPDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.11
• 极化表面积: 87.38 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.914958
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.735224
• LogD (pH = 7.4): 0.27072445
• Log P: 1.595115
• 摩尔折射率: 103.8325 cm^3
• 极化性: 38.98101 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5