3-[3-(diethylamino)pyrrolidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 536398
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnc2n(c1=O)cccc2)CC
• InChI: InChI=1S/C17H22N4O2/c1-3-19(4-2)13-8-10-20(12-13)16(22)14-11-18-15-7-5-6-9-21(15)17(14)23/h5-7,9,11,13H,3-4,8,10,12H2,1-2H3
• InChIKey: OAKGVZBQOLKWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(diethylamino)pyrrolidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[3-(diethylamino)pyrrolidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[3-(diethylamino)pyrrolidin-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8984735
• LogD (pH = 7.4): -1.5092052
• Log P: 0.44618118
• 摩尔折射率: 90.7019 cm^3
• 极化性: 33.806137 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.75
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4