4-[(3-methoxypropyl)amino]-5-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 530858
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C22H26N4O2S/c1-14-18-20(23-11-6-12-28-2)24-13-25-22(18)29-19(14)21(27)26-17-10-5-8-15-7-3-4-9-16(15)17/h3-4,7,9,13,17H,5-6,8,10-12H2,1-2H3,(H,26,27)(H,23,24,25)
• InChIKey: GFBLKEFUCOVRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxypropyl)amino]-5-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(3-methoxypropyl)amino]-5-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(3-methoxypropyl)amino]-5-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.714741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8053215
• LogD (pH = 7.4): 3.8068657
• Log P: 3.8068855
• 摩尔折射率: 118.026 cm^3
• 极化性: 44.01575 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.43
• LOG S: -5.96
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6