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

• ChemBase编号: 754840
• 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)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)CC
• InChI: InChI=1S/C19H29N5O3S/c1-3-24(7-10-25)19(26)16-14(2)15-17(21-13-22-18(15)28-16)20-5-4-6-23-8-11-27-12-9-23/h13,25H,3-12H2,1-2H3,(H,20,21,22)
• InChIKey: DORDHDZTRCLSPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573521
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.81747615
• LogD (pH = 7.4): 0.6397454
• Log P: 0.83112097
• 摩尔折射率: 113.2193 cm^3
• 极化性: 42.213844 Å^3
• 极化表面积: 90.82 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: 2
• Log P: 1.68
• LOG S: -2.03
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 8