5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[2-(propan-2-yloxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 860597
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)C
• InChI: InChI=1S/C18H26N4O3S/c1-11(2)24-8-6-19-17(23)15-12(3)14-16(21-10-22-18(14)26-15)20-9-13-5-4-7-25-13/h10-11,13H,4-9H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: KIAMMKBWNZUWDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597795
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2241404
• LogD (pH = 7.4): 2.2256129
• Log P: 2.2256317
• 摩尔折射率: 103.7883 cm^3
• 极化性: 38.92105 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -5.08
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7