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

• ChemBase编号: 367979
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: [nH]1c(nnc1CNc1cc(N2CCOCC2)ncn1)c1ccccc1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C17H19N7O/c1-2-4-13(5-3-1)17-21-15(22-23-17)11-18-14-10-16(20-12-19-14)24-6-8-25-9-7-24/h1-5,10,12H,6-9,11H2,(H,18,19,20)(H,21,22,23)
• InChIKey: CYKOYNPVOPTAFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.397293
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.01743038
• LogD (pH = 7.4): 1.0623245
• Log P: 1.3444601
• 摩尔折射率: 109.2584 cm^3
• 极化性: 35.7823 Å^3
• 极化表面积: 91.85 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: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.87
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 5