6-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 331858
• 分子式: C23H28FN5O2S
• 平均质量: 457.5641232
• 单一同位素质量: 457.19477438
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H28FN5O2S/c1-16-19-21(25-7-4-12-31-2)26-15-27-22(19)32-20(16)23(30)29-10-8-28(9-11-29)14-17-5-3-6-18(24)13-17/h3,5-6,13,15H,4,7-12,14H2,1-2H3,(H,25,26,27)
• InChIKey: FBUDEZNURCQCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: 6-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• LOG S: -4.52
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.77

JChem

• 摩尔折射率: 127.0074 cm^3
• 极化性: 47.148415 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.146997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6148896
• LogD (pH = 7.4): 3.022886
• Log P: 3.03159