N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 846031
• 分子式: C19H29N5O3S
• 平均质量: 407.53026
• 单一同位素质量: 407.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)(C)C
• InChI: InChI=1S/C19H29N5O3S/c1-13-14-16(20-5-4-6-24-7-9-27-10-8-24)21-12-22-18(14)28-15(13)17(26)23-19(2,3)11-25/h12,25H,4-11H2,1-3H3,(H,23,26)(H,20,21,22)
• InChIKey: BVNQLRGRFAPLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-5-methyl-4-{[3-(4-morpholinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.500127
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.7008619
• LogD (pH = 7.4): 0.756399
• Log P: 0.9477886
• 摩尔折射率: 112.631 cm^3
• 极化性: 42.21382 Å^3
• 极化表面积: 99.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.91
• LOG S: -3.07
• 极化表面积: 99.61 Å^2
• 可自由旋转的化学键: 8