N-ethyl-4-[(furan-2-ylmethyl)amino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 518881
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)CC
• InChI: InChI=1S/C17H20N4O3S/c1-3-21(6-7-22)17(23)14-11(2)13-15(19-10-20-16(13)25-14)18-9-12-5-4-8-24-12/h4-5,8,10,22H,3,6-7,9H2,1-2H3,(H,18,19,20)
• InChIKey: IFDOERKLYWQXHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.486668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7543784
• LogD (pH = 7.4): 1.7557198
• Log P: 1.755737
• 摩尔折射率: 98.2638 cm^3
• 极化性: 36.14738 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: 1.82
• LOG S: -3.21
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6