2-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 585127
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C)C(=O)N1CC2CC1CC2)C
• InChI: InChI=1S/C21H23N5OS/c1-12-8-17(14(3)28-12)19-6-7-22-21(24-19)26-13(2)18(10-23-26)20(27)25-11-15-4-5-16(25)9-15/h6-8,10,15-16H,4-5,9,11H2,1-3H3
• InChIKey: FIYFRVUQYIOFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: 2-({1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.218697
• LogD (pH = 7.4): 4.218706
• Log P: 4.218706
• 摩尔折射率: 111.5863 cm^3
• 极化性: 42.280815 Å^3
• 极化表面积: 63.91 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: 3.05
• LOG S: -5.66
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3