methyl 2-[(5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]acetate

• ChemBase编号: 354062
• 分子式: C18H25N5O4S
• 平均质量: 407.4872
• 单一同位素质量: 407.16272531
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2
• InChI: InChI=1S/C18H25N5O4S/c1-12-14-16(19-4-3-5-23-6-8-27-9-7-23)21-11-22-18(14)28-15(12)17(25)20-10-13(24)26-2/h11H,3-10H2,1-2H3,(H,20,25)(H,19,21,22)
• InChIKey: MQPFZIXIGSLMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]acetate
• IUPAC传统名: methyl 2-[(5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]acetate
• 别名: methyl N-[(5-methyl-4-{[3-(4-morpholinyl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 14.548116
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.084033
• LogD (pH = 7.4): 0.3732269
• Log P: 0.5646163
• 摩尔折射率: 108.1354 cm^3
• 极化性: 40.56889 Å^3
• 极化表面积: 105.68 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: 7
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.33
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 8