N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 476374
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(nc(cc1N)O)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Nc1nc(CCNC(=O)c2cccc(c2)CCC(O)(C)C)nc(c1)O
• InChI: InChI=1S/C18H24N4O3/c1-18(2,25)8-6-12-4-3-5-13(10-12)17(24)20-9-7-15-21-14(19)11-16(23)22-15/h3-5,10-11,25H,6-9H2,1-2H3,(H,20,24)(H3,19,21,22,23)
• InChIKey: SSOHMIXCTMRMLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.07148
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.13439
• LogD (pH = 7.4): 2.134702
• Log P: 2.134715
• 摩尔折射率: 98.0573 cm^3
• 极化性: 36.1605 Å^3
• 极化表面积: 121.36 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: 5
• 质子供体: 4
• Log P: 0.59
• LOG S: -2.21
• 极化表面积: 121.36 Å^2
• 可自由旋转的化学键: 7