3-[1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 576211
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(ncc2)N)CCC1)c1ccccc1
• Canonical SMILES: Nc1nccc(n1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C17H19N7O/c18-16-19-9-8-14(20-16)23-10-4-5-12(11-23)15-21-22-17(25)24(15)13-6-2-1-3-7-13/h1-3,6-9,12H,4-5,10-11H2,(H,22,25)(H2,18,19,20)
• InChIKey: IECSMDRFTZZZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(2-amino-4-pyrimidinyl)-3-piperidinyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.631891
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0610573
• LogD (pH = 7.4): 2.1275253
• Log P: 2.376237
• 摩尔折射率: 95.5349 cm^3
• 极化性: 34.919685 Å^3
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.0
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 3