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

• ChemBase编号: 479624
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCC(O)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)O
• InChI: InChI=1S/C16H18N4O3S/c1-9(21)6-18-15(22)13-10(2)12-14(19-8-20-16(12)24-13)17-7-11-4-3-5-23-11/h3-5,8-9,21H,6-7H2,1-2H3,(H,18,22)(H,17,19,20)
• InChIKey: ZBRSAUMINKFHAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5036745
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5904497
• LogD (pH = 7.4): 1.5918105
• Log P: 1.5918279
• 摩尔折射率: 93.0373 cm^3
• 极化性: 34.31671 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.64
• LOG S: -4.16
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6