5-methyl-4-[(oxolan-3-yl)amino]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 514741
• 分子式: C23H33N5O2S
• 平均质量: 443.60542
• 单一同位素质量: 443.23549632
• SMILES: c12c(c(sc1ncnc2NC1CCOC1)C(=O)NCC1(N2CCCCC2)CCCC1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1COCC1)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C23H33N5O2S/c1-16-18-20(27-17-7-12-30-13-17)25-15-26-22(18)31-19(16)21(29)24-14-23(8-3-4-9-23)28-10-5-2-6-11-28/h15,17H,2-14H2,1H3,(H,24,29)(H,25,26,27)
• InChIKey: VSSGIXRTDFCWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(oxolan-3-yl)amino]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-(oxolan-3-ylamino)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-4-(tetrahydro-3-furanylamino)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.601145
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17932303
• LogD (pH = 7.4): 1.9126154
• Log P: 3.1293428
• 摩尔折射率: 125.3967 cm^3
• 极化性: 47.472492 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 4.1
• LOG S: -4.77
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6