N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 489611
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCCc1cc(ncn1)O)C)C
• Canonical SMILES: Oc1ncnc(c1)CCNC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C17H18N4O2/c1-10-11(2)21-16-13(10)4-3-5-14(16)17(23)18-7-6-12-8-15(22)20-9-19-12/h3-5,8-9,21H,6-7H2,1-2H3,(H,18,23)(H,19,20,22)
• InChIKey: KFVWOFRQQXUWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.732808
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2696433
• LogD (pH = 7.4): 2.2696266
• Log P: 2.2696464
• 摩尔折射率: 89.059 cm^3
• 极化性: 33.98328 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.38
• LOG S: -1.79
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4