4-[7-(5-chlorothiophene-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 457926
• 分子式: C16H17ClN4O2S
• 平均质量: 364.84978
• 单一同位素质量: 364.07607448
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1sc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C16H17ClN4O2S/c17-14-2-1-13(24-14)16(22)21-4-3-11-12(9-21)18-10-19-15(11)20-5-7-23-8-6-20/h1-2,10H,3-9H2
• InChIKey: YTMCWROGHMVTBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(5-chlorothiophene-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(5-chlorothiophene-2-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-[(5-chloro-2-thienyl)carbonyl]-4-(4-morpholinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3436642
• LogD (pH = 7.4): 2.3602684
• Log P: 2.3604844
• 摩尔折射率: 93.6653 cm^3
• 极化性: 34.937637 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.61
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2