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

• ChemBase编号: 739280
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCOCC1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCCN1CCOCC1)ncn2)CC
• InChI: InChI=1S/C18H27N5O2S/c1-4-23(5-2)18(24)15-13(3)14-16(20-12-21-17(14)26-15)19-6-7-22-8-10-25-11-9-22/h12H,4-11H2,1-3H3,(H,19,20,21)
• InChIKey: DLHPDIZVNZTWCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.401266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7947658
• LogD (pH = 7.4): 1.7687081
• Log P: 1.8180711
• 摩尔折射率: 106.8102 cm^3
• 极化性: 39.73118 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.21
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5