9-hydroxy-N-methyl-4-oxo-N-[1-(pyridin-3-yl)pentyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 740372
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)c1cnc2n(c1=O)cccc2O)C)c1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-3-4-8-16(14-7-5-10-21-12-14)23(2)19(26)15-13-22-18-17(25)9-6-11-24(18)20(15)27/h5-7,9-13,16,25H,3-4,8H2,1-2H3
• InChIKey: PJTBZRWJFTVTSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-methyl-4-oxo-N-[1-(pyridin-3-yl)pentyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 9-hydroxy-N-methyl-4-oxo-N-[1-(pyridin-3-yl)pentyl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 9-hydroxy-N-methyl-4-oxo-N-(1-pyridin-3-ylpentyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.333958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7852645
• LogD (pH = 7.4): 1.8479455
• Log P: 1.85393
• 摩尔折射率: 103.1869 cm^3
• 极化性: 38.643887 Å^3
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.55
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 6