1-methyl-3-[1-(3-methylbutyl)-1H-pyrazol-5-yl]-1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea

• ChemBase编号: 700020
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(NC(=O)N(Cc2[nH]c(=O)c3c(n2)cccc3)C)n(ncc1)CCC(C)C
• Canonical SMILES: CC(CCn1nccc1NC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C)C
• InChI: InChI=1S/C19H24N6O2/c1-13(2)9-11-25-17(8-10-20-25)23-19(27)24(3)12-16-21-15-7-5-4-6-14(15)18(26)22-16/h4-8,10,13H,9,11-12H2,1-3H3,(H,23,27)(H,21,22,26)
• InChIKey: UKFTYAHQURTDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(3-methylbutyl)-1H-pyrazol-5-yl]-1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea
• IUPAC传统名: 1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
• 别名: N-methyl-N'-[1-(3-methylbutyl)-1H-pyrazol-5-yl]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 9.647954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9271057
• LogD (pH = 7.4): 1.9254802
• Log P: 1.9276015
• 摩尔折射率: 116.8008 cm^3
• 极化性: 38.39555 Å^3
• 极化表面积: 91.62 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: 2.17
• LOG S: -3.74
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6