3-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 718916
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1c(nc(cc1N)O)CCNC(=O)Nc1c(CN2CCOCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCOCC1)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C18H24N6O3/c19-15-11-17(25)23-16(22-15)5-6-20-18(26)21-14-4-2-1-3-13(14)12-24-7-9-27-10-8-24/h1-4,11H,5-10,12H2,(H2,20,21,26)(H3,19,22,23,25)
• InChIKey: FMVGXOJEXZJADE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-N'-[2-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.0342
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.76588535
• LogD (pH = 7.4): 1.5294383
• Log P: 1.5569103
• 摩尔折射率: 104.9069 cm^3
• 极化性: 38.46217 Å^3
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.56
• LOG S: -2.75
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 6