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

• ChemBase编号: 318595
• 分子式: C20H31N5O3S2
• 平均质量: 453.62184
• 单一同位素质量: 453.18683188
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)(C)C)C
• InChI: InChI=1S/C20H31N5O3S2/c1-13-15-17(21-8-14-6-7-30(27,28)9-14)23-12-24-19(15)29-16(13)18(26)22-10-20(2,3)11-25(4)5/h12,14H,6-11H2,1-5H3,(H,22,26)(H,21,23,24)
• InChIKey: TZAJJPDOEAEILF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.622525
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3039737
• LogD (pH = 7.4): -0.88486
• Log P: 1.0285467
• 摩尔折射率: 122.9147 cm^3
• 极化性: 46.920067 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.07
• LOG S: -3.45
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 7