5-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 359906
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)NCC1(COC1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)NCC1(C)COC1
• InChI: InChI=1S/C22H26N4O2S/c1-15-17-19(23-10-6-9-16-7-4-3-5-8-16)25-14-26-21(17)29-18(15)20(27)24-11-22(2)12-28-13-22/h3-5,7-8,14H,6,9-13H2,1-2H3,(H,24,27)(H,23,25,26)
• InChIKey: QXZGDGWVPJGLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-[(3-methyl-3-oxetanyl)methyl]-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.620707
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7592313
• LogD (pH = 7.4): 3.7607837
• Log P: 3.7608035
• 摩尔折射率: 117.4729 cm^3
• 极化性: 44.02077 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -6.15
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8