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

• ChemBase编号: 662320
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)C
• InChI: InChI=1S/C21H24N4OS/c1-12(2)24-20(26)18-13(3)17-19(22-11-23-21(17)27-18)25-16-10-6-8-14-7-4-5-9-15(14)16/h4-5,7,9,11-12,16H,6,8,10H2,1-3H3,(H,24,26)(H,22,23,25)
• InChIKey: INHRVFVAASFWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(propan-2-yl)-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-isopropyl-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isopropyl-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: 14.739216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5659285
• LogD (pH = 7.4): 4.567267
• Log P: 4.567284
• 摩尔折射率: 111.2845 cm^3
• 极化性: 41.475967 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: 4.53
• LOG S: -5.93
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3