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

• ChemBase编号: 334234
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(o1)C)C)C
• InChI: InChI=1S/C22H28N6O2/c1-15-6-9-19(30-15)18-10-11-23-22(25-18)28-20(16-7-8-16)17(14-24-28)21(29)27(4)13-5-12-26(2)3/h6,9-11,14,16H,5,7-8,12-13H2,1-4H3
• InChIKey: XJJJJGSTBQJXGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[3-(dimethylamino)propyl]-N-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[3-(dimethylamino)propyl]-N-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[3-(dimethylamino)propyl]-N-methyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-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): -1.2165785
• LogD (pH = 7.4): 0.21486944
• Log P: 2.107151
• 摩尔折射率: 117.4342 cm^3
• 极化性: 44.678284 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: 2.71
• LOG S: -3.84
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7