1-{5-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 348318
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1sc(cc1)C(=O)C)CC2
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H20N4O3S/c1-12(23)15-2-3-16(26-15)18(24)22-5-4-13-14(10-22)19-11-20-17(13)21-6-8-25-9-7-21/h2-3,11H,4-10H2,1H3
• InChIKey: LYLHXNWJCBQKPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-{5-[(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.685128
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2637105
• LogD (pH = 7.4): 1.2803147
• Log P: 1.2805307
• 摩尔折射率: 99.8875 cm^3
• 极化性: 36.731354 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.44
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3