N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 706522
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n12c(=O)c(C(=O)N[C@@H]3[C@H](NC4Cc5c(C4)cccc5)CC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H20N6O2/c26-17(14-9-20-19-21-10-22-25(19)18(14)27)24-16-6-5-15(16)23-13-7-11-3-1-2-4-12(11)8-13/h1-4,9-10,13,15-16,23H,5-8H2,(H,24,26)(H,20,21,22)/t15-,16+/m1/s1
• InChIKey: UTHPSEHPRAPGPE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.241922
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8512663
• LogD (pH = 7.4): -0.6267187
• Log P: 0.9079613
• 摩尔折射率: 100.9674 cm^3
• 极化性: 37.479336 Å^3
• 极化表面积: 100.94 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: 5
• 质子供体: 3
• Log P: 0.1
• LOG S: -3.25
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 4