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

• ChemBase编号: 844740
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(CNC(=O)CC(C)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CC(CC(=O)NCc1cccnc1N(CCc1ccccn1)C)C
• InChI: InChI=1S/C19H26N4O/c1-15(2)13-18(24)22-14-16-7-6-11-21-19(16)23(3)12-9-17-8-4-5-10-20-17/h4-8,10-11,15H,9,12-14H2,1-3H3,(H,22,24)
• InChIKey: AAWHJEGXAGUAJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.403607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6951979
• LogD (pH = 7.4): 2.6296873
• Log P: 2.6600988
• 摩尔折射率: 96.9698 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -1.95
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8