7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 833688
• 分子式: C16H14N6O2S
• 平均质量: 354.38636
• 单一同位素质量: 354.08989472
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccncc3)CC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C16H14N6O2S/c1-9-13(25-21-20-9)16(24)22-7-4-11-12(8-22)18-14(19-15(11)23)10-2-5-17-6-3-10/h2-3,5-6H,4,7-8H2,1H3,(H,18,19,23)
• InChIKey: AKWQJNFDMWJSEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.994253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15796584
• LogD (pH = 7.4): -0.16275725
• Log P: -0.15303907
• 摩尔折射率: 93.1937 cm^3
• 极化性: 33.79863 Å^3
• 极化表面积: 100.44 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: 6
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.09
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 2