N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 556506
• 分子式: C30H28FN5O2
• 平均质量: 509.5740232
• 单一同位素质量: 509.22270338
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1c(nc2c(c1)ccc(c2)C)N(C)C)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)c1cnc2n(c1=O)cccc2)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C30H28FN5O2/c1-20-7-10-22-17-23(28(34(2)3)33-26(22)16-20)19-35(15-13-21-8-11-24(31)12-9-21)29(37)25-18-32-27-6-4-5-14-36(27)30(25)38/h4-12,14,16-18H,13,15,19H2,1-3H3
• InChIKey: MRWVTLJTDVGNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4507365
• LogD (pH = 7.4): 5.0044856
• Log P: 5.0196056
• 摩尔折射率: 148.5202 cm^3
• 极化性: 55.82177 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -6.61
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 6