3,5-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 555219
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(cc(o1)C)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: Cc1cc(c(o1)C(=O)NCc1cccnc1N(CCc1ccccn1)C)C
• InChI: InChI=1S/C21H24N4O2/c1-15-13-16(2)27-19(15)21(26)24-14-17-7-6-11-23-20(17)25(3)12-9-18-8-4-5-10-22-18/h4-8,10-11,13H,9,12,14H2,1-3H3,(H,24,26)
• InChIKey: XNUSMUSUEYHMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]furan-2-carboxamide
• 别名: 3,5-dimethyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.850443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.890533
• LogD (pH = 7.4): 2.8249722
• Log P: 2.8553789
• 摩尔折射率: 106.4456 cm^3
• 极化性: 39.379463 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: 2.48
• LOG S: -5.33
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7