N-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

• ChemBase编号: 436471
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCn1c(=O)c2c(nc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H22N6O2/c1-13(2)24-12-20-21-16(24)10-22(3)17(25)8-9-23-11-19-15-7-5-4-6-14(15)18(23)26/h4-7,11-13H,8-10H2,1-3H3
• InChIKey: UFENFTBFXHLPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(4-oxoquinazolin-3-yl)propanamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(4-oxo-3(4H)-quinazolinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.017083429
• LogD (pH = 7.4): 0.01956858
• Log P: 0.019600352
• 摩尔折射率: 101.3704 cm^3
• 极化性: 36.405907 Å^3
• 极化表面积: 83.69 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: 5
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.29
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6