4-[(3-methoxypropyl)amino]-N,5-dimethyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 422543
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)N(C(C)C)C
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)N(C(C)C)C
• InChI: InChI=1S/C16H24N4O2S/c1-10(2)20(4)16(21)13-11(3)12-14(17-7-6-8-22-5)18-9-19-15(12)23-13/h9-10H,6-8H2,1-5H3,(H,17,18,19)
• InChIKey: DMXJOJUDCBPDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxypropyl)amino]-N,5-dimethyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-isopropyl-4-[(3-methoxypropyl)amino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isopropyl-4-[(3-methoxypropyl)amino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.147163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0891309
• LogD (pH = 7.4): 2.090659
• Log P: 2.0906785
• 摩尔折射率: 95.2957 cm^3
• 极化性: 35.250675 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.02
• LOG S: -3.95
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5