4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperazin-2-one

• ChemBase编号: 707344
• 分子式: C21H23N5O2S
• 平均质量: 409.50462
• 单一同位素质量: 409.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C21H23N5O2S/c1-14-17-19(23-9-5-8-15-6-3-2-4-7-15)24-13-25-20(17)29-18(14)21(28)26-11-10-22-16(27)12-26/h2-4,6-7,13H,5,8-12H2,1H3,(H,22,27)(H,23,24,25)
• InChIKey: YGQTVRWLCIKYND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperazin-2-one
• IUPAC传统名: 4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperazin-2-one
• 别名: 4-({5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidin-6-yl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Log P: 2.485206
• 摩尔折射率: 115.0225 cm^3
• 极化性: 42.711063 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.361624
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4836636
• LogD (pH = 7.4): 2.485186

Provided by Chembridge

• Log P: 3.39
• LOG S: -3.74
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2