N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 840792
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n12c(nc(cc1NCC1CN(CC1)CCOC)c1ccccc1)cc(n2)C
• Canonical SMILES: COCCN1CCC(C1)CNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-16-12-21-23-19(18-6-4-3-5-7-18)13-20(26(21)24-16)22-14-17-8-9-25(15-17)10-11-27-2/h3-7,12-13,17,22H,8-11,14-15H2,1-2H3
• InChIKey: FQYLLKMTTZZNAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80710715
• LogD (pH = 7.4): 0.76410496
• Log P: 2.416907
• 摩尔折射率: 119.1892 cm^3
• 极化性: 42.47739 Å^3
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.38
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 7