N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 486471
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(C(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)C)nccc1
• Canonical SMILES: O=C(C(n1cccn1)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H24N6O/c1-16(26-13-6-12-24-26)20(27)23-15-17-7-5-11-22-19(17)25(2)14-9-18-8-3-4-10-21-18/h3-8,10-13,16H,9,14-15H2,1-2H3,(H,23,27)
• InChIKey: FSDDECXMLZXTOE-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-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(pyrazol-1-yl)propanamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.953193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9341733
• LogD (pH = 7.4): 1.8687618
• Log P: 1.8991742
• 摩尔折射率: 116.0895 cm^3
• 极化性: 39.68549 Å^3
• 极化表面积: 75.94 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: 1.07
• LOG S: -1.47
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8