5-methyl-2-[5-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 350547
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)N1CCCC1
• InChI: InChI=1S/C18H19N5OS/c1-12-10-19-18(21-16(12)15-6-5-9-25-15)23-13(2)14(11-20-23)17(24)22-7-3-4-8-22/h5-6,9-11H,3-4,7-8H2,1-2H3
• InChIKey: OOMQNVHWYIHXRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[5-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-methyl-2-[5-methyl-4-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• 别名: 5-methyl-2-[5-methyl-4-(1-pyrrolidinylcarbonyl)-1H-pyrazol-1-yl]-4-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0413272
• LogD (pH = 7.4): 3.0413363
• Log P: 3.0413363
• 摩尔折射率: 99.2878 cm^3
• 极化性: 37.576836 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: 2.44
• LOG S: -4.94
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3