2-[1-(2-hydroxyethyl)-5-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 628269
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(c2nc(nc3c2CCCC3)N2CCCC2)nc(nn1CCO)CC(=O)N
• Canonical SMILES: OCCn1nc(nc1c1nc(nc2c1CCCC2)N1CCCC1)CC(=O)N
• InChI: InChI=1S/C18H25N7O2/c19-14(27)11-15-21-17(25(23-15)9-10-26)16-12-5-1-2-6-13(12)20-18(22-16)24-7-3-4-8-24/h26H,1-11H2,(H2,19,27)
• InChIKey: DTUIGMGNIDCUFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-5-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-5-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2-hydroxyethyl)-5-(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.092298
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5017732
• LogD (pH = 7.4): 1.5024229
• Log P: 1.5024313
• 摩尔折射率: 123.5864 cm^3
• 极化性: 38.16328 Å^3
• 极化表面积: 123.05 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: 6
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.62
• 极化表面积: 123.05 Å^2
• 可自由旋转的化学键: 6