N-cyclopropyl-5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 731823
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(c(c2c(s1)ncnc2NCc1oc(cc1)C)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCc1ccc(o1)C)ncn2)NC1CC1
• InChI: InChI=1S/C17H18N4O2S/c1-9-3-6-12(23-9)7-18-15-13-10(2)14(16(22)21-11-4-5-11)24-17(13)20-8-19-15/h3,6,8,11H,4-5,7H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: MMUNXWAEWCZWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclopropyl-5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cyclopropyl-5-methyl-4-{[(5-methyl-2-furyl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.722449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5291038
• LogD (pH = 7.4): 2.5304635
• Log P: 2.5304809
• 摩尔折射率: 94.6871 cm^3
• 极化性: 34.70176 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -5.39
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5