2-hydroxy-2-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]propanamide

• ChemBase编号: 422199
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(CNC(=O)C(O)(C)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C(O)(C)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C18H24N4O2/c1-18(2,24)17(23)21-13-14-7-6-11-20-16(14)22(3)12-9-15-8-4-5-10-19-15/h4-8,10-11,24H,9,12-13H2,1-3H3,(H,21,23)
• InChIKey: KCIFNSXHFLXHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]propanamide
• IUPAC传统名: 2-hydroxy-2-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]propanamide
• 别名: 2-hydroxy-2-methyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.153011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44736385
• LogD (pH = 7.4): 1.3818456
• Log P: 1.4122572
• 摩尔折射率: 94.1027 cm^3
• 极化性: 35.74589 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.18
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7