N-[(4-methanesulfonylmorpholin-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 585120
• 分子式: C15H22N6O4S
• 平均质量: 382.43798
• 单一同位素质量: 382.14232421
• SMILES: c12n(c(cc(n1)C(=O)NCC1CN(S(=O)(=O)C)CCO1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H22N6O4S/c1-10(2)13-6-12(19-15-17-9-18-21(13)15)14(22)16-7-11-8-20(4-5-25-11)26(3,23)24/h6,9-11H,4-5,7-8H2,1-3H3,(H,16,22)
• InChIKey: DBOGWBOJZDCBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-{[4-(methylsulfonyl)-2-morpholinyl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.891564
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6583805
• LogD (pH = 7.4): -0.65838003
• Log P: -0.6583799
• 摩尔折射率: 105.9893 cm^3
• 极化性: 36.314243 Å^3
• 极化表面积: 118.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.42
• 极化表面积: 118.79 Å^2
• 可自由旋转的化学键: 4