1-{3-[({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 324652
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(nc(cc1NCC1CN(C(=O)C)CCC1)c1ccccc1)cc(n2)C
• Canonical SMILES: CC(=O)N1CCCC(C1)CNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-15-11-21-23-19(18-8-4-3-5-9-18)12-20(26(21)24-15)22-13-17-7-6-10-25(14-17)16(2)27/h3-5,8-9,11-12,17,22H,6-7,10,13-14H2,1-2H3
• InChIKey: UOHRAKXMBBNNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]piperidin-1-yl}ethanone
• 别名: N-[(1-acetylpiperidin-3-yl)methyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.13502
• LogD (pH = 7.4): 2.1353414
• Log P: 2.1353455
• 摩尔折射率: 117.0179 cm^3
• 极化性: 41.45486 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.47
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4