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

• ChemBase编号: 819070
• 分子式: C18H27N5O3S
• 平均质量: 393.50368
• 单一同位素质量: 393.18346075
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCOCC1)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(NCCN1CCOCC1)ncn2)C
• InChI: InChI=1S/C18H27N5O3S/c1-13-14-16(19-4-5-23-7-10-26-11-8-23)20-12-21-17(14)27-15(13)18(24)22(2)6-9-25-3/h12H,4-11H2,1-3H3,(H,19,20,21)
• InChIKey: MODUQTCQMINUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N,5-dimethyl-4-{[2-(morpholin-4-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N,5-dimethyl-4-{[2-(morpholin-4-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-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: 18.401377
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.034152456
• LogD (pH = 7.4): 1.0081141
• Log P: 1.0574797
• 摩尔折射率: 108.3565 cm^3
• 极化性: 40.45057 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.72
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7