5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 704420
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)C1CC1)c1nc(c2occc2)ccn1
• Canonical SMILES: CN(CC(CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)(C)C)C
• InChI: InChI=1S/C22H28N6O2/c1-22(2,14-27(3)4)13-24-20(29)16-12-25-28(19(16)15-7-8-15)21-23-10-9-17(26-21)18-6-5-11-30-18/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H,24,29)
• InChIKey: BIEZWQNJYHRTQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-furyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.483889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.675376
• LogD (pH = 7.4): 0.74220246
• Log P: 2.6555886
• 摩尔折射率: 116.1471 cm^3
• 极化性: 44.756443 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 2.62
• LOG S: -4.61
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7