methyl 4-({methyl[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 683333
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(c(c[nH]n1)CN(Cc1[nH]c(=O)c2c(n1)cccc2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H17N5O3/c1-21(8-10-7-17-20-14(10)16(23)24-2)9-13-18-12-6-4-3-5-11(12)15(22)19-13/h3-7H,8-9H2,1-2H3,(H,17,20)(H,18,19,22)
• InChIKey: AQEIUFMITHWBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({methyl[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-({methyl[(4-oxo-3H-quinazolin-2-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
• 别名: methyl 4-({methyl[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.485083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81912404
• LogD (pH = 7.4): 0.87886155
• Log P: 0.88292336
• 摩尔折射率: 90.7722 cm^3
• 极化性: 32.913982 Å^3
• 极化表面积: 99.68 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: 6
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.14
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 6