N-[(2-ethoxyphenyl)methyl]-6-methyl-4-oxo-N-(prop-2-en-1-yl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 640032
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnc2n(c1=O)c(C)ccc2)Cc1ccccc1OCC
• InChI: InChI=1S/C22H23N3O3/c1-4-13-24(15-17-10-6-7-11-19(17)28-5-2)21(26)18-14-23-20-12-8-9-16(3)25(20)22(18)27/h4,6-12,14H,1,5,13,15H2,2-3H3
• InChIKey: VCMYMGPLGMCLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-6-methyl-4-oxo-N-(prop-2-en-1-yl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-6-methyl-4-oxo-N-(prop-2-en-1-yl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-allyl-N-(2-ethoxybenzyl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6226509
• LogD (pH = 7.4): 2.622651
• Log P: 2.6226513
• 摩尔折射率: 111.4252 cm^3
• 极化性: 41.186756 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 2.27
• LOG S: -3.89
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7