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

• ChemBase编号: 423087
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(CNC(=O)C(C)(C)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C(C)(C)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H26N4O/c1-19(2,3)18(24)22-14-15-8-7-12-21-17(15)23(4)13-10-16-9-5-6-11-20-16/h5-9,11-12H,10,13-14H2,1-4H3,(H,22,24)
• InChIKey: LIQOZKVGDBDHMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.310318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0626123
• LogD (pH = 7.4): 2.9971004
• Log P: 3.0275116
• 摩尔折射率: 96.8957 cm^3
• 极化性: 36.967552 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -1.78
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7