2-methyl-7-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 686345
• 分子式: C16H14F3N5O2S
• 平均质量: 397.3748696
• 单一同位素质量: 397.08203037
• SMILES: c12c(nn(c1sc(c2)C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1)C)C(F)(F)F
• Canonical SMILES: O=C(c1cc2c(s1)n(nc2C(F)(F)F)C)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C16H14F3N5O2S/c1-7-20-10-6-24(4-3-8(10)13(25)21-7)14(26)11-5-9-12(16(17,18)19)22-23(2)15(9)27-11/h5H,3-4,6H2,1-2H3,(H,20,21,25)
• InChIKey: PYQMBXIFELVQON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-{[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3364598
• LogD (pH = 7.4): 1.3307867
• Log P: 1.3365333
• 摩尔折射率: 102.6537 cm^3
• 极化性: 33.595276 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 1.94
• LOG S: -3.75
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 1