N-butyl-N,5-dimethyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 507210
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)C
• InChI: InChI=1S/C20H25N5OS/c1-4-5-12-25(3)20(26)17-14(2)16-18(23-13-24-19(16)27-17)22-11-9-15-8-6-7-10-21-15/h6-8,10,13H,4-5,9,11-12H2,1-3H3,(H,22,23,24)
• InChIKey: DPQBHNDXITWCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N,5-dimethyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-N,5-dimethyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-butyl-N,5-dimethyl-4-{[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.910088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2044125
• LogD (pH = 7.4): 3.4491768
• Log P: 3.4534955
• 摩尔折射率: 110.7259 cm^3
• 极化性: 41.314335 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.95
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6