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

• ChemBase编号: 409386
• 分子式: C21H31N5O2S
• 平均质量: 417.56814
• 单一同位素质量: 417.21984626
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCOCC1)C)C(=O)N(C1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCN1CCOCC1)ncn2)C1CCCCC1
• InChI: InChI=1S/C21H31N5O2S/c1-15-17-19(22-8-9-26-10-12-28-13-11-26)23-14-24-20(17)29-18(15)21(27)25(2)16-6-4-3-5-7-16/h14,16H,3-13H2,1-2H3,(H,22,23,24)
• InChIKey: KCCDDVVIQGJTGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40124
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8804302
• LogD (pH = 7.4): 2.854364
• Log P: 2.9037259
• 摩尔折射率: 118.3272 cm^3
• 极化性: 44.519962 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 3.21
• LOG S: -3.64
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6