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

• ChemBase编号: 547902
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)Nc1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C19H24N6O2/c1-19(2,3)14-10-16(25(5)23-14)22-18(27)24(4)11-15-20-13-9-7-6-8-12(13)17(26)21-15/h6-10H,11H2,1-5H3,(H,22,27)(H,20,21,26)
• InChIKey: XEHGPLFFAIJFLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea
• IUPAC传统名: 3-(5-tert-butyl-2-methylpyrazol-3-yl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
• 别名: N'-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-N-methyl-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): 2.2468812
• LogD (pH = 7.4): 2.245466
• Log P: 2.24759
• 摩尔折射率: 116.6725 cm^3
• 极化性: 38.316544 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.53
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4