N-(1-methoxypropan-2-yl)-5-methyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 573125
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c12c(c(sc1ncnc2N1CCCCC1)C(=O)NC(COC)C)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(ncn2)N1CCCCC1)C
• InChI: InChI=1S/C17H24N4O2S/c1-11(9-23-3)20-16(22)14-12(2)13-15(18-10-19-17(13)24-14)21-7-5-4-6-8-21/h10-11H,4-9H2,1-3H3,(H,20,22)
• InChIKey: CICLMXLEEWGVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-5-methyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-5-methyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-5-methyl-4-(1-piperidinyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.703542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9346793
• LogD (pH = 7.4): 2.9358516
• Log P: 2.9358666
• 摩尔折射率: 97.1618 cm^3
• 极化性: 36.366066 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.91
• LOG S: -4.68
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4