6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 776099
• 分子式: C25H25N5O3S
• 平均质量: 475.5627
• 单一同位素质量: 475.16781069
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccc1)ncn2)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C25H25N5O3S/c1-17-20-22(26-10-9-18-6-3-2-4-7-18)27-16-28-23(20)34-21(17)25(32)30-13-11-29(12-14-30)24(31)19-8-5-15-33-19/h2-8,15-16H,9-14H2,1H3,(H,26,27,28)
• InChIKey: WFIVCVGMFLFRPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 6-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-5-methyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.011223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3043425
• LogD (pH = 7.4): 3.3058612
• Log P: 3.3058805
• 摩尔折射率: 132.9697 cm^3
• 极化性: 48.973473 Å^3
• 极化表面积: 91.57 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: 3.57
• LOG S: -6.39
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6