6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-(furan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 780914
• 分子式: C23H22ClN5O2S
• 平均质量: 467.97108
• 单一同位素质量: 467.11827365
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N1CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1
• InChI: InChI=1S/C23H22ClN5O2S/c1-15-19-21(25-13-18-3-2-12-31-18)26-14-27-22(19)32-20(15)23(30)29-10-8-28(9-11-29)17-6-4-16(24)5-7-17/h2-7,12,14H,8-11,13H2,1H3,(H,25,26,27)
• InChIKey: KXRYWIDCYDPRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-(furan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N-(furan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: 6-{[4-(4-chlorophenyl)-1-piperazinyl]carbonyl}-N-(2-furylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.2279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.429287
• LogD (pH = 7.4): 4.4312897
• Log P: 4.4313154
• 摩尔折射率: 128.5763 cm^3
• 极化性: 47.36809 Å^3
• 极化表面积: 74.5 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: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -6.67
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5