3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 690924
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCc1ncc(nc1)C)cc2
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C16H15N5O2/c1-10-6-18-12(7-17-10)8-19-15(22)11-3-4-13-14(5-11)20-9-21(2)16(13)23/h3-7,9H,8H2,1-2H3,(H,19,22)
• InChIKey: SBHOXBCNUARHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxoquinazoline-7-carboxamide
• 别名: 3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.756981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47565755
• LogD (pH = 7.4): -0.4753002
• Log P: -0.47529545
• 摩尔折射率: 86.1393 cm^3
• 极化性: 31.100178 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: -0.62
• LOG S: -2.24
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 3