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

• ChemBase编号: 565994
• 分子式: C24H28N4O3S2
• 平均质量: 484.63412
• 单一同位素质量: 484.16028278
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H28N4O3S2/c1-16-20-22(25-13-17-9-12-33(30,31)14-17)26-15-27-23(20)32-21(16)24(29)28-10-7-19(8-11-28)18-5-3-2-4-6-18/h2-6,15,17,19H,7-14H2,1H3,(H,25,26,27)
• InChIKey: SCJDGKQGTIOZRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.009272
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4715927
• LogD (pH = 7.4): 2.473113
• Log P: 2.4731326
• 摩尔折射率: 132.9532 cm^3
• 极化性: 50.552727 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -6.18
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5