3-ethyl-1-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]urea

• ChemBase编号: 669314
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c(CNC(=O)NCC)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CCNC(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C17H23N5O/c1-3-18-17(23)21-13-14-7-6-11-20-16(14)22(2)12-9-15-8-4-5-10-19-15/h4-8,10-11H,3,9,12-13H2,1-2H3,(H2,18,21,23)
• InChIKey: PURRXHCFZDLCRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]urea
• IUPAC传统名: 3-ethyl-1-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]urea
• 别名: N-ethyl-N'-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.677285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5102174
• LogD (pH = 7.4): 1.4445193
• Log P: 1.4749136
• 摩尔折射率: 91.5153 cm^3
• 极化性: 34.418568 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -4.08
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6