N-ethyl-5-[1-(1H-indol-6-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidin-2-amine

• ChemBase编号: 511646
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(nnn(c1)Cc1cc2[nH]ccc2cc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1nnn(c1)Cc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C17H17N7/c1-2-18-17-20-8-14(9-21-17)16-11-24(23-22-16)10-12-3-4-13-5-6-19-15(13)7-12/h3-9,11,19H,2,10H2,1H3,(H,18,20,21)
• InChIKey: MFAJNTZBYMCWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[1-(1H-indol-6-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[1-(1H-indol-6-ylmethyl)-1,2,3-triazol-4-yl]pyrimidin-2-amine
• 别名: N-ethyl-5-[1-(1H-indol-6-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.385497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4611177
• LogD (pH = 7.4): 2.461399
• Log P: 2.4614027
• 摩尔折射率: 105.3344 cm^3
• 极化性: 36.83232 Å^3
• 极化表面积: 84.31 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: 1.6
• LOG S: -2.9
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5