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

• ChemBase编号: 611720
• 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)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)C
• InChI: InChI=1S/C18H22N4O3S/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/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: NHTYHTBVDUWXBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.587445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.590384
• LogD (pH = 7.4): 2.591745
• Log P: 2.5917623
• 摩尔折射率: 102.5371 cm^3
• 极化性: 38.04941 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: -5.03
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7