5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 473752
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)CC=C
• InChI: InChI=1S/C20H21N5OS/c1-5-9-24(10-6-2)19(26)16-13-22-25(15(16)4)20-21-12-14(3)18(23-20)17-8-7-11-27-17/h5-8,11-13H,1-2,9-10H2,3-4H3
• InChIKey: CPLPMJZLIOVMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N,N-bis(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N,N-diallyl-5-methyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0980296
• LogD (pH = 7.4): 4.098038
• Log P: 4.0980387
• 摩尔折射率: 110.0722 cm^3
• 极化性: 41.50146 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -5.01
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7