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

• ChemBase编号: 693668
• 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)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)O
• InChI: InChI=1S/C19H29N5O3S/c1-3-14(25)11-21-18(26)16-13(2)15-17(22-12-23-19(15)28-16)20-5-4-6-24-7-9-27-10-8-24/h12,14,25H,3-11H2,1-2H3,(H,21,26)(H,20,22,23)
• InChIKey: BRKASWPZRADODH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.415873
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.45892957
• LogD (pH = 7.4): 0.99834126
• Log P: 1.1897343
• 摩尔折射率: 112.5168 cm^3
• 极化性: 42.21381 Å^3
• 极化表面积: 99.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.33
• 极化表面积: 99.61 Å^2
• 可自由旋转的化学键: 8