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

• ChemBase编号: 390335
• 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)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)C
• InChI: InChI=1S/C17H20N4O3S/c1-10(8-23-3)21-16(22)14-11(2)13-15(19-9-20-17(13)25-14)18-7-12-5-4-6-24-12/h4-6,9-10H,7-8H2,1-3H3,(H,21,22)(H,18,19,20)
• InChIKey: YHIAPRCJFJFXSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.695167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2335784
• LogD (pH = 7.4): 2.234937
• Log P: 2.2349544
• 摩尔折射率: 97.7885 cm^3
• 极化性: 36.217175 Å^3
• 极化表面积: 89.28 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: 2.27
• LOG S: -4.42
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6