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

• ChemBase编号: 837361
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)CC
• InChI: InChI=1S/C19H29N5O2S/c1-4-24(5-2)19(25)16-14(3)15-17(21-13-22-18(15)27-16)20-7-6-8-23-9-11-26-12-10-23/h13H,4-12H2,1-3H3,(H,20,21,22)
• InChIKey: GZLYGLVJJOLLDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.213875
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22942977
• LogD (pH = 7.4): 1.6866543
• Log P: 1.8780309
• 摩尔折射率: 111.6756 cm^3
• 极化性: 41.567696 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.59
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6