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

• ChemBase编号: 670466
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(n(c2nc(c3sccc3)c(cn2)C)nc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)N1CC2CC1CC2
• InChI: InChI=1S/C20H21N5OS/c1-12-9-21-20(23-18(12)17-4-3-7-27-17)25-13(2)16(10-22-25)19(26)24-11-14-5-6-15(24)8-14/h3-4,7,9-10,14-15H,5-6,8,11H2,1-2H3
• InChIKey: DLUUUHQKZJKQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-{5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: 2-({5-methyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-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): 3.437103
• LogD (pH = 7.4): 3.4371119
• Log P: 3.437112
• 摩尔折射率: 106.299 cm^3
• 极化性: 40.53057 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: 2.76
• LOG S: -5.27
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3