N-butyl-N,5-dimethyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 586883
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)C
• InChI: InChI=1S/C18H26N4O2S/c1-4-5-8-22(3)18(23)15-12(2)14-16(20-11-21-17(14)25-15)19-10-13-7-6-9-24-13/h11,13H,4-10H2,1-3H3,(H,19,20,21)
• InChIKey: RJUCOBUZCPPUAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N,5-dimethyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-N,5-dimethyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-butyl-N,5-dimethyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.519339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0453258
• LogD (pH = 7.4): 3.0467806
• Log P: 3.0467992
• 摩尔折射率: 102.3477 cm^3
• 极化性: 38.201984 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: 3.01
• LOG S: -4.12
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5