6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 702149
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n12c(=O)c(C(=O)N3CCC(N4Cc5c(CC4)cccc5)CC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N6O2/c27-18(17-11-21-20-22-13-23-26(20)19(17)28)24-9-6-16(7-10-24)25-8-5-14-3-1-2-4-15(14)12-25/h1-4,11,13,16H,5-10,12H2,(H,21,22,23)
• InChIKey: SSKUHRQAOOCBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.98868
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1517925
• LogD (pH = 7.4): -0.5449412
• Log P: 0.702795
• 摩尔折射率: 107.2842 cm^3
• 极化性: 39.388016 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.64
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 2