N-butyl-4-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 376288
• 分子式: C17H24N4O3S2
• 平均质量: 396.52746
• 单一同位素质量: 396.12898265
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2
• InChI: InChI=1S/C17H24N4O3S2/c1-3-4-6-18-16(22)14-11(2)13-15(20-10-21-17(13)25-14)19-8-12-5-7-26(23,24)9-12/h10,12H,3-9H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: MSHKNYVRLQLVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-butyl-4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.85
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.17

JChem

• 摩尔折射率: 105.1445 cm^3
• 极化性: 39.89246 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.630622
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3006037
• LogD (pH = 7.4): 1.3021466
• Log P: 1.3021663