N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 744196
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(N2CCCC2)cccc1)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNC(=O)c2ccccc2N2CCCC2)nc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-20-14(12-17(23)21-13)8-9-19-18(24)15-6-2-3-7-16(15)22-10-4-5-11-22/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,19,24)(H,20,21,23)
• InChIKey: VEXHKAIJUDVYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(pyrrolidin-1-yl)benzamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.008537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5675943
• LogD (pH = 7.4): 2.5680993
• Log P: 2.5681162
• 摩尔折射率: 94.3756 cm^3
• 极化性: 34.803577 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.82
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5