3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 516521
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(cc(nc1C)CCNC(=O)Nc1c(OCC2OCCC2)cccc1)O
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C19H24N4O4/c1-13-21-14(11-18(24)22-13)8-9-20-19(25)23-16-6-2-3-7-17(16)27-12-15-5-4-10-26-15/h2-3,6-7,11,15H,4-5,8-10,12H2,1H3,(H2,20,23,25)(H,21,22,24)
• InChIKey: DBVVUBBWKHZPSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.69778
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3932073
• LogD (pH = 7.4): 2.3931992
• Log P: 2.3932204
• 摩尔折射率: 101.5852 cm^3
• 极化性: 38.252003 Å^3
• 极化表面积: 105.6 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: 6
• 质子供体: 3
• Log P: -0.03
• LOG S: -3.2
• 极化表面积: 105.6 Å^2
• 可自由旋转的化学键: 7