4-[(furan-2-ylmethyl)amino]-N-(1-methoxybutan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 474822
• 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)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)CC
• InChI: InChI=1S/C18H22N4O3S/c1-4-12(9-24-3)22-17(23)15-11(2)14-16(20-10-21-18(14)26-15)19-8-13-6-5-7-25-13/h5-7,10,12H,4,8-9H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: IFHUHNJSYVMETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(furan-2-ylmethyl)amino]-N-(1-methoxybutan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(furan-2-ylmethyl)amino]-N-(1-methoxybutan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2-furylmethyl)amino]-N-[1-(methoxymethyl)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.691548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.756101
• LogD (pH = 7.4): 2.7574594
• Log P: 2.7574768
• 摩尔折射率: 102.3125 cm^3
• 极化性: 38.04942 Å^3
• 极化表面积: 89.28 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: 2.8
• LOG S: -4.38
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6