N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 534155
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(c(NCc2cnccc2)ccc1)C)C(=O)NCCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CCNC(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C20H21N5O2/c1-14-17(20(27)22-9-7-16-10-19(26)25-13-24-16)5-2-6-18(14)23-12-15-4-3-8-21-11-15/h2-6,8,10-11,13,23H,7,9,12H2,1H3,(H,22,27)(H,24,25,26)
• InChIKey: JMUTZVMFDARHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 11.733052
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8766061
• LogD (pH = 7.4): 1.9498425
• Log P: 1.950902
• 摩尔折射率: 105.4723 cm^3
• 极化性: 38.696728 Å^3
• 极化表面积: 100.03 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: 3
• Log P: 1.08
• LOG S: -1.47
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 7