N-[(5-methylpyrazin-2-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase编号: 623205
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N5O2/c1-13-9-20-14(10-19-13)11-21-17(24)7-4-8-23-12-22-16-6-3-2-5-15(16)18(23)25/h2-3,5-6,9-10,12H,4,7-8,11H2,1H3,(H,21,24)
• InChIKey: WZQKRPUYRNHYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-4-(4-oxoquinazolin-3-yl)butanamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-4-(4-oxoquinazolin-3(4H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.663906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13129494
• LogD (pH = 7.4): -0.12924731
• Log P: -0.12922111
• 摩尔折射率: 94.4221 cm^3
• 极化性: 34.981422 Å^3
• 极化表面积: 87.55 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: 0.05
• LOG S: -3.01
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6