N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase编号: 865105
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H23N5O3/c1-23-17(9-10-21-23)16(12-27-2)22-18(25)8-5-11-24-13-20-15-7-4-3-6-14(15)19(24)26/h3-4,6-7,9-10,13,16H,5,8,11-12H2,1-2H3,(H,22,25)
• InChIKey: GFOIPNJDAAHWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4-(4-oxoquinazolin-3-yl)butanamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-(4-oxoquinazolin-3(4H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.445211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45177498
• LogD (pH = 7.4): 0.4539037
• Log P: 0.45393443
• 摩尔折射率: 114.1612 cm^3
• 极化性: 37.971344 Å^3
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.27
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 8