N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase编号: 561712
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1cnc2c(c1=O)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C19H23N5O3/c1-22-12-15(11-21-22)13-23(9-10-27-2)18(25)7-8-24-14-20-17-6-4-3-5-16(17)19(24)26/h3-6,11-12,14H,7-10,13H2,1-2H3
• InChIKey: AGDADZKJIBICSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40669608
• LogD (pH = 7.4): 0.4091497
• Log P: 0.4091811
• 摩尔折射率: 114.7552 cm^3
• 极化性: 37.97122 Å^3
• 极化表面积: 80.03 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: 0
• Log P: 0.51
• LOG S: -2.33
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 8