N-tert-butyl-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]morpholine-2-carboxamide

• ChemBase编号: 705937
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c12n(c(cc(n1)C(=O)N1CC(C(=O)NC(C)(C)C)OCC1)C(C)C)ncn2
• Canonical SMILES: O=C(C1OCCN(C1)C(=O)c1cc(C(C)C)n2c(n1)ncn2)NC(C)(C)C
• InChI: InChI=1S/C18H26N6O3/c1-11(2)13-8-12(21-17-19-10-20-24(13)17)16(26)23-6-7-27-14(9-23)15(25)22-18(3,4)5/h8,10-11,14H,6-7,9H2,1-5H3,(H,22,25)
• InChIKey: SAQQJDIYSPLPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]morpholine-2-carboxamide
• IUPAC传统名: N-tert-butyl-4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}morpholine-2-carboxamide
• 别名: N-(tert-butyl)-4-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.261209
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.92558354
• LogD (pH = 7.4): 0.9255841
• Log P: 0.92558414
• 摩尔折射率: 111.6789 cm^3
• 极化性: 37.635864 Å^3
• 极化表面积: 101.72 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: 6
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.32
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 4