N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 724906
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H18N4O2/c24-18(15-13-21-17-7-3-4-10-23(17)19(15)25)20-9-12-22-11-8-14-5-1-2-6-16(14)22/h1-7,10,13H,8-9,11-12H2,(H,20,24)
• InChIKey: DJYLNAXPBOLRSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.178468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4843746
• LogD (pH = 7.4): 1.4916031
• Log P: 1.491696
• 摩尔折射率: 97.5495 cm^3
• 极化性: 35.567863 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.47
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4