4-{[2-(dimethylamino)ethyl]amino}-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 763848
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NC(C)C
• Canonical SMILES: CN(CCNc1ncnc2c1c(C)c(s2)C(=O)NC(C)C)C
• InChI: InChI=1S/C15H23N5OS/c1-9(2)19-14(21)12-10(3)11-13(16-6-7-20(4)5)17-8-18-15(11)22-12/h8-9H,6-7H2,1-5H3,(H,19,21)(H,16,17,18)
• InChIKey: AJZDCHPBULETFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)ethyl]amino}-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(dimethylamino)ethyl]amino}-N-isopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(dimethylamino)ethyl]amino}-N-isopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.744855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1615217
• LogD (pH = 7.4): 0.54173315
• Log P: 1.8726627
• 摩尔折射率: 92.5092 cm^3
• 极化性: 34.229813 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.07
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4