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

• ChemBase编号: 488550
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(CNC(=O)C(n2cccc2)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C(n1cccc1)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H25N5O/c1-17(26-13-5-6-14-26)21(27)24-16-18-8-7-12-23-20(18)25(2)15-10-19-9-3-4-11-22-19/h3-9,11-14,17H,10,15-16H2,1-2H3,(H,24,27)
• InChIKey: DJMLJVRKMVXXQF-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-pyrrol-1-yl)propanamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(pyrrol-1-yl)propanamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.024568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8099785
• LogD (pH = 7.4): 2.7444634
• Log P: 2.7748744
• 摩尔折射率: 106.8416 cm^3
• 极化性: 40.585026 Å^3
• 极化表面积: 63.05 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: 1.87
• LOG S: -2.15
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8