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

• ChemBase编号: 465940
• 分子式: C25H30N4O3S2
• 平均质量: 498.6607
• 单一同位素质量: 498.17593284
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H30N4O3S2/c1-17-21-23(26-14-20-9-12-34(31,32)15-20)27-16-28-24(21)33-22(17)25(30)29-10-7-19(8-11-29)13-18-5-3-2-4-6-18/h2-6,16,19-20H,7-15H2,1H3,(H,26,27,28)
• InChIKey: KKAIALYLPBKOMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.009274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9161613
• LogD (pH = 7.4): 2.9176817
• Log P: 2.9177012
• 摩尔折射率: 137.5542 cm^3
• 极化性: 52.31579 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: 2.4
• LOG S: -6.12
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6