2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 767102
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCC1CN(C(C)C)CCC1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)22-9-5-6-15(11-22)10-20-18(24)12-23-13-21-17-8-4-3-7-16(17)19(23)25/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,20,24)
• InChIKey: SIYRZJIGGIFXHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.249527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.234024
• LogD (pH = 7.4): -0.9277414
• Log P: 1.1454812
• 摩尔折射率: 99.9373 cm^3
• 极化性: 37.246094 Å^3
• 极化表面积: 65.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.78
• 极化表面积: 67.23 Å^2