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

• ChemBase编号: 843104
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)cocc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cocc1)CCc1ccccn1
• InChI: InChI=1S/C19H20N4O2/c1-23(11-7-17-6-2-3-9-20-17)18-15(5-4-10-21-18)13-22-19(24)16-8-12-25-14-16/h2-6,8-10,12,14H,7,11,13H2,1H3,(H,22,24)
• InChIKey: SQRKVTJXOFUETA-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]furan-3-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]furan-3-carboxamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.966254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2575443
• LogD (pH = 7.4): 2.1919878
• Log P: 2.2223952
• 摩尔折射率: 96.3772 cm^3
• 极化性: 35.8496 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.15
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7