N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 722946
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12n(c(cc(n1)C(=O)NCCCN1c3c(CC1)cccc3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H24N6O/c1-14(2)18-12-16(24-20-22-13-23-26(18)20)19(27)21-9-5-10-25-11-8-15-6-3-4-7-17(15)25/h3-4,6-7,12-14H,5,8-11H2,1-2H3,(H,21,27)
• InChIKey: NXYHHCRFYHZQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.92726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7116957
• LogD (pH = 7.4): 2.7686126
• Log P: 2.769389
• 摩尔折射率: 118.0459 cm^3
• 极化性: 38.94668 Å^3
• 极化表面积: 75.42 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6