4-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 562861
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1cnc2n(c1=O)cccc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-15(13-24-11-9-16-6-2-3-7-17(16)14-24)23-20(26)18-12-22-19-8-4-5-10-25(19)21(18)27/h2-8,10,12,15H,9,11,13-14H2,1H3,(H,23,26)
• InChIKey: UNCOHKZIYVEKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.26
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.66

JChem

• 摩尔折射率: 106.0824 cm^3
• 极化性: 39.630276 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.410668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7640738
• LogD (pH = 7.4): 1.0040256
• Log P: 1.741624