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

• ChemBase编号: 463151
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(CNC(=O)C(=O)CC)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CCC(=O)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C18H22N4O2/c1-3-16(23)18(24)21-13-14-7-6-11-20-17(14)22(2)12-9-15-8-4-5-10-19-15/h4-8,10-11H,3,9,12-13H2,1-2H3,(H,21,24)
• InChIKey: UBQKEZPYAULCHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.240036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2528864
• LogD (pH = 7.4): 2.1873176
• Log P: 2.2177308
• 摩尔折射率: 93.1662 cm^3
• 极化性: 35.20042 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.13
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8