N-(1,1-dioxo-1λ6-thian-4-yl)-2-ethyl-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 782358
• 分子式: C13H19N3O3S
• 平均质量: 297.37326
• 单一同位素质量: 297.11471248
• SMILES: S1(=O)(=O)CCC(N(C(=O)c2cnc(nc2)CC)C)CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C13H19N3O3S/c1-3-12-14-8-10(9-15-12)13(17)16(2)11-4-6-20(18,19)7-5-11/h8-9,11H,3-7H2,1-2H3
• InChIKey: ZPJIWALQLNMVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-2-ethyl-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-2-ethyl-N-methylpyrimidine-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-2-ethyl-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6283982
• LogD (pH = 7.4): -0.6283861
• Log P: -0.62838596
• 摩尔折射率: 76.6754 cm^3
• 极化性: 29.550423 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.53
• LOG S: -1.37
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 3