6-[(diethylamino)methyl]-N-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 659328
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(C1Cc2c(C1)cccc2)C)CC
• InChI: InChI=1S/C22H27N5O/c1-4-26(5-2)14-16-12-23-21-20(13-24-27(21)15-16)22(28)25(3)19-10-17-8-6-7-9-18(17)11-19/h6-9,12-13,15,19H,4-5,10-11,14H2,1-3H3
• InChIKey: IKQZRVZOANJGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10583647
• LogD (pH = 7.4): 1.6545906
• Log P: 2.7187676
• 摩尔折射率: 123.0327 cm^3
• 极化性: 42.188007 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.72
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6