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

• ChemBase编号: 535247
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NCc1ccco1
• InChI: InChI=1S/C18H20N4O3S/c1-11-14-16(19-8-12-4-2-6-24-12)21-10-22-18(14)26-15(11)17(23)20-9-13-5-3-7-25-13/h3,5,7,10,12H,2,4,6,8-9H2,1H3,(H,20,23)(H,19,21,22)
• InChIKey: QVEZMGXOBIAMJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.393808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.282456
• LogD (pH = 7.4): 2.283925
• Log P: 2.283944
• 摩尔折射率: 100.5809 cm^3
• 极化性: 37.333336 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.94
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6