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

• ChemBase编号: 339085
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1CN(CC1)CCOC)CC
• Canonical SMILES: COCCN1CCC(C1)CNc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H29N5O/c1-5-16-10-17(23-18(20-16)13(2)14(3)21-23)19-11-15-6-7-22(12-15)8-9-24-4/h10,15,19H,5-9,11-12H2,1-4H3
• InChIKey: DWUZFVLGXGLEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2,3-dimethylpyrazolo[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): -1.5040591
• LogD (pH = 7.4): 0.05732571
• Log P: 1.7291588
• 摩尔折射率: 108.6846 cm^3
• 极化性: 36.870674 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: 2.59
• LOG S: -2.82
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 7