7-(5-methyl-4-phenylthiophene-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 715923
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: O=C(c1csc(c1c1ccccc1)C)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C19H17N3O2S/c1-12-17(13-5-3-2-4-6-13)15(10-25-12)19(24)22-8-7-14-16(9-22)20-11-21-18(14)23/h2-6,10-11H,7-9H2,1H3,(H,20,21,23)
• InChIKey: XHVMITBPRGXUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methyl-4-phenylthiophene-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-methyl-4-phenylthiophene-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3826735
• LogD (pH = 7.4): 2.378596
• Log P: 2.3827412
• 摩尔折射率: 98.8143 cm^3
• 极化性: 37.65582 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.33
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2