3-({[5-methyl-6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 689095
• 分子式: C22H24N4O3S2
• 平均质量: 456.58096
• 单一同位素质量: 456.12898265
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O3S2/c1-14-18-20(23-10-15-7-9-31(28,29)12-15)24-13-25-21(18)30-19(14)22(27)26-8-6-16-4-2-3-5-17(16)11-26/h2-5,13,15H,6-12H2,1H3,(H,23,24,25)
• InChIKey: CBVAIZUSEBIBFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-methyl-6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• 别名: 6-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.008917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9647689
• LogD (pH = 7.4): 1.9662856
• Log P: 1.966305
• 摩尔折射率: 124.0898 cm^3
• 极化性: 46.876358 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.31
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4