N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 473586
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(nc(c2c(n1)CCCC2)C(=O)NCC1CS(=O)(=O)CC1)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H26N4O3S/c23-17(19-11-13-7-10-26(24,25)12-13)16-14-5-1-2-6-15(14)20-18(21-16)22-8-3-4-9-22/h13H,1-12H2,(H,19,23)
• InChIKey: KSWZLLRDRJWAFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.429128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.92617077
• LogD (pH = 7.4): 0.92632973
• Log P: 0.9263318
• 摩尔折射率: 101.2476 cm^3
• 极化性: 38.360367 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.79
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4