N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide

• ChemBase编号: 328809
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCC2CS(=O)(=O)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H32N4O3S/c1-15(2)19-4-5-21-20(12-19)16(3)25-23(26-21)27-9-6-18(7-10-27)22(28)24-13-17-8-11-31(29,30)14-17/h4-5,12,15,17-18H,6-11,13-14H2,1-3H3,(H,24,28)
• InChIKey: NVIMNNWLTOLIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-(6-isopropyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1-(6-isopropyl-4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.181511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9247319
• LogD (pH = 7.4): 1.9750661
• Log P: 1.975748
• 摩尔折射率: 123.0064 cm^3
• 极化性: 48.574387 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -5.88
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4