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

• ChemBase编号: 441592
• 分子式: C19H22N4O3S3
• 平均质量: 450.59798
• 单一同位素质量: 450.08540358
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)Cc1cscc1
• InChI: InChI=1S/C19H22N4O3S3/c1-12-15-17(20-7-13-4-6-29(25,26)10-13)21-11-22-18(15)28-16(12)19(24)23(2)8-14-3-5-27-9-14/h3,5,9,11,13H,4,6-8,10H2,1-2H3,(H,20,21,22)
• InChIKey: CRNNGPIAOWLRSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.009197
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7053194
• LogD (pH = 7.4): 1.706839
• Log P: 1.7068584
• 摩尔折射率: 117.886 cm^3
• 极化性: 44.47536 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.62
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6