N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase编号: 488176
• 分子式: C22H22N6O2
• 平均质量: 402.44908
• 单一同位素质量: 402.18042397
• SMILES: n1(c(c(cn1)C(NC(=O)CCn1c(=O)c2c(nc1)cccc2)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N6O2/c1-15(18-13-25-28(16(18)2)20-9-5-6-11-23-20)26-21(29)10-12-27-14-24-19-8-4-3-7-17(19)22(27)30/h3-9,11,13-15H,10,12H2,1-2H3,(H,26,29)
• InChIKey: ZOYJOUQLIKXRFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-3-(4-oxoquinazolin-3-yl)propanamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-3-(4-oxo-3(4H)-quinazolinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.877119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8808291
• LogD (pH = 7.4): 1.8833284
• Log P: 1.8833604
• 摩尔折射率: 115.9984 cm^3
• 极化性: 42.27271 Å^3
• 极化表面积: 92.48 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: 1
• Log P: 1.74
• LOG S: -4.75
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6