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

• ChemBase编号: 612329
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12n(c(cc(n1)C(=O)NCCN1c3c(CC1)cccc3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H22N6O/c1-13(2)17-11-15(23-19-21-12-22-25(17)19)18(26)20-8-10-24-9-7-14-5-3-4-6-16(14)24/h3-6,11-13H,7-10H2,1-2H3,(H,20,26)
• InChIKey: FADBLENTLNDCNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7021086
• LogD (pH = 7.4): 2.709336
• Log P: 2.709429
• 摩尔折射率: 113.1805 cm^3
• 极化性: 37.10836 Å^3
• 极化表面积: 75.42 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.17
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5