6-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 688971
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(=O)n2c(ncc1C(=O)NCc1ncc(nc1)C)cccc2C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C16H15N5O2/c1-10-6-18-12(7-17-10)8-20-15(22)13-9-19-14-5-3-4-11(2)21(14)16(13)23/h3-7,9H,8H2,1-2H3,(H,20,22)
• InChIKey: NYKDYKBDOUMCCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.676617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75392944
• LogD (pH = 7.4): -0.7539164
• Log P: -0.7539142
• 摩尔折射率: 85.9095 cm^3
• 极化性: 31.545408 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.36
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 3