N-[3-(dimethylamino)propyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-N-methyl-5-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 629999
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C(C)C)C(=O)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)C)C
• InChI: InChI=1S/C21H28N6O2/c1-15(2)19-16(20(28)26(5)12-7-11-25(3)4)14-23-27(19)21-22-10-9-17(24-21)18-8-6-13-29-18/h6,8-10,13-15H,7,11-12H2,1-5H3
• InChIKey: GYLVDLFSEQHRFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-N-methyl-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-isopropyl-N-methylpyrazole-4-carboxamide
• 别名: N-[3-(dimethylamino)propyl]-1-[4-(2-furyl)-2-pyrimidinyl]-5-isopropyl-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9524144
• LogD (pH = 7.4): 0.479034
• Log P: 2.3713155
• 摩尔折射率: 114.0867 cm^3
• 极化性: 43.643158 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.25
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6