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

• ChemBase编号: 345995
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1sc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H22N4O2S/c1-2-13-3-4-16(25-13)18(23)22-6-5-14-15(11-22)19-12-20-17(14)21-7-9-24-10-8-21/h3-4,12H,2,5-11H2,1H3
• InChIKey: UONBUVZJPSJJLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(5-ethylthiophene-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(5-ethylthiophene-2-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-[(5-ethyl-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): 2.664053
• LogD (pH = 7.4): 2.6806571
• Log P: 2.6808732
• 摩尔折射率: 99.2809 cm^3
• 极化性: 36.53802 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.69
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3