2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 684312
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S1(=O)(=O)CC(N(CC(=O)Nc2n3c(nc2)CCCC3)C)CC1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C14H22N4O3S/c1-17(11-5-7-22(20,21)10-11)9-14(19)16-13-8-15-12-4-2-3-6-18(12)13/h8,11H,2-7,9-10H2,1H3,(H,16,19)
• InChIKey: KYUUJHOXBPXEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N~2~-(1,1-dioxidotetrahydro-3-thienyl)-N~2~-methyl-N~1~-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.429496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9334296
• LogD (pH = 7.4): -1.160163
• Log P: -1.1283283
• 摩尔折射率: 83.9428 cm^3
• 极化性: 32.755634 Å^3
• 极化表面积: 84.3 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: -1.33
• LOG S: -1.75
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4