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

• ChemBase编号: 654456
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCCN(C)C)C)C(=O)NC1CCOC1
• Canonical SMILES: CN(CCCNc1ncnc2c1c(C)c(s2)C(=O)NC1COCC1)C
• InChI: InChI=1S/C17H25N5O2S/c1-11-13-15(18-6-4-7-22(2)3)19-10-20-17(13)25-14(11)16(23)21-12-5-8-24-9-12/h10,12H,4-9H2,1-3H3,(H,21,23)(H,18,19,20)
• InChIKey: WTKWGVRZOGTTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(dimethylamino)propyl]amino}-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[3-(dimethylamino)propyl]amino}-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[3-(dimethylamino)propyl]amino}-5-methyl-N-(tetrahydro-3-furanyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.704203
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.296015
• LogD (pH = 7.4): -0.9283941
• Log P: 1.0604657
• 摩尔折射率: 101.8173 cm^3
• 极化性: 37.89553 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.06
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6