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

• ChemBase编号: 667270
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)C(C)C
• InChI: InChI=1S/C18H22N4O3S/c1-11(2)22(6-7-23)18(24)15-12(3)14-16(20-10-21-17(14)26-15)19-9-13-5-4-8-25-13/h4-5,8,10-11,23H,6-7,9H2,1-3H3,(H,19,20,21)
• InChIKey: BZVZTEGHCUVNPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(furan-2-ylmethyl)amino]-N-(2-hydroxyethyl)-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(furan-2-ylmethyl)amino]-N-(2-hydroxyethyl)-N-isopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2-furylmethyl)amino]-N-(2-hydroxyethyl)-N-isopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.486161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.170956
• LogD (pH = 7.4): 2.1722949
• Log P: 2.172312
• 摩尔折射率: 102.6826 cm^3
• 极化性: 37.979347 Å^3
• 极化表面积: 91.49 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: 2.13
• LOG S: -3.63
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6