1-[(2-aminopyridin-3-yl)methyl]-3-(5-tert-butyl-2-methoxyphenyl)urea

• ChemBase编号: 747063
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(Nc1cc(C(C)(C)C)ccc1OC)NCc1c(nccc1)N
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1cccnc1N)C(C)(C)C
• InChI: InChI=1S/C18H24N4O2/c1-18(2,3)13-7-8-15(24-4)14(10-13)22-17(23)21-11-12-6-5-9-20-16(12)19/h5-10H,11H2,1-4H3,(H2,19,20)(H2,21,22,23)
• InChIKey: DOLMVCZQUZCPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyridin-3-yl)methyl]-3-(5-tert-butyl-2-methoxyphenyl)urea
• IUPAC传统名: 1-[(2-aminopyridin-3-yl)methyl]-3-(5-tert-butyl-2-methoxyphenyl)urea
• 别名: N-[(2-aminopyridin-3-yl)methyl]-N'-(5-tert-butyl-2-methoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.963103
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8009126
• LogD (pH = 7.4): 2.704053
• Log P: 2.760804
• 摩尔折射率: 97.0931 cm^3
• 极化性: 35.98045 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.87
• LOG S: -4.05
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5