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

• ChemBase编号: 738231
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: O=C(NCc1c(C)n[nH]c1C)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-12-15(13(2)22-21-12)10-19-17(24)8-5-9-23-11-20-16-7-4-3-6-14(16)18(23)25/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: UTXKTGMYDRPLDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.715584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7235109
• LogD (pH = 7.4): 0.72833544
• Log P: 0.7283972
• 摩尔折射率: 98.0952 cm^3
• 极化性: 35.341614 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.13
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6