3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 641488
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(cc(nc1C)CCNC(=O)Nc1c2c(ccc1)CCCC2)O
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-12-20-14(11-17(23)21-12)9-10-19-18(24)22-16-8-4-6-13-5-2-3-7-15(13)16/h4,6,8,11H,2-3,5,7,9-10H2,1H3,(H2,19,22,24)(H,20,21,23)
• InChIKey: RMQQNPRFAFQJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 11.9996805
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6422315
• LogD (pH = 7.4): 3.6422336
• Log P: 3.6422446
• 摩尔折射率: 94.3495 cm^3
• 极化性: 34.84869 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.23
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4