N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 734456
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S1(=O)(=O)CC(N(C(=O)c2c(nc(nc2)c2cnccc2)C)CC)CC1
• Canonical SMILES: CCN(C(=O)c1cnc(nc1C)c1cccnc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H20N4O3S/c1-3-21(14-6-8-25(23,24)11-14)17(22)15-10-19-16(20-12(15)2)13-5-4-7-18-9-13/h4-5,7,9-10,14H,3,6,8,11H2,1-2H3
• InChIKey: MNEXTJZEHWHSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-4-methyl-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.19863673
• LogD (pH = 7.4): -0.19043274
• Log P: -0.19032691
• 摩尔折射率: 104.7394 cm^3
• 极化性: 37.046036 Å^3
• 极化表面积: 93.12 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: 6
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.57
• 极化表面积: 93.12 Å^2
• 可自由旋转的化学键: 4