5-phenyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase编号: 586929
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: N1(c2c(nc(nc2)NCc2n(cnn2)CCC)CC1)c1ccccc1
• Canonical SMILES: CCCn1cnnc1CNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C18H21N7/c1-2-9-24-13-21-23-17(24)12-20-18-19-11-16-15(22-18)8-10-25(16)14-6-4-3-5-7-14/h3-7,11,13H,2,8-10,12H2,1H3,(H,19,20,22)
• InChIKey: YYLGFSHXGMDDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC传统名: 5-phenyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• 别名: 5-phenyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.701194
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.746769
• LogD (pH = 7.4): 1.7562158
• Log P: 1.7563376
• 摩尔折射率: 100.2567 cm^3
• 极化性: 36.099155 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.83
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6