N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 479894
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c12n(c(cc(n1)C(=O)NCC(N1CCOCC1)c1ncccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C20H25N7O2/c1-14(2)17-11-16(25-20-23-13-24-27(17)20)19(28)22-12-18(15-5-3-4-6-21-15)26-7-9-29-10-8-26/h3-6,11,13-14,18H,7-10,12H2,1-2H3,(H,22,28)
• InChIKey: HVPDRIDNLCEUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.900828
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3048093
• LogD (pH = 7.4): 1.3594055
• Log P: 1.3601488
• 摩尔折射率: 120.1257 cm^3
• 极化性: 41.068035 Å^3
• 极化表面积: 97.54 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: 7
• 质子供体: 1
• Log P: -1.15
• LOG S: -1.11
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 6