6-methyl-4-oxo-N-[2-(3-propoxyphenyl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 457834
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(=O)n2c(ncc1C(=O)NCCc1cc(OCCC)ccc1)cccc2C
• Canonical SMILES: CCCOc1cccc(c1)CCNC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C21H23N3O3/c1-3-12-27-17-8-5-7-16(13-17)10-11-22-20(25)18-14-23-19-9-4-6-15(2)24(19)21(18)26/h4-9,13-14H,3,10-12H2,1-2H3,(H,22,25)
• InChIKey: UGQASTQYONMJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-[2-(3-propoxyphenyl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-[2-(3-propoxyphenyl)ethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-4-oxo-N-[2-(3-propoxyphenyl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.117386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4789085
• LogD (pH = 7.4): 2.478909
• Log P: 2.478909
• 摩尔折射率: 106.6448 cm^3
• 极化性: 39.589672 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.13
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7