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

• ChemBase编号: 710658
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c12c(c(sc1ncnc2NC1c2c(CCC1)cccc2)C(=O)NCC)C
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2
• InChI: InChI=1S/C20H22N4OS/c1-3-21-19(25)17-12(2)16-18(22-11-23-20(16)26-17)24-15-10-6-8-13-7-4-5-9-14(13)15/h4-5,7,9,11,15H,3,6,8,10H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: DJWHTVXOYCMEFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.149351
• LogD (pH = 7.4): 4.150692
• Log P: 4.150709
• 摩尔折射率: 106.8657 cm^3
• 极化性: 39.635162 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.22
• LOG S: -5.86
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3