N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 582421
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n12c(nc(cc1NCCC1N(CCC1)C)c1ccncc1)ccn2
• Canonical SMILES: CN1CCCC1CCNc1cc(nc2n1ncc2)c1ccncc1
• InChI: InChI=1S/C18H22N6/c1-23-12-2-3-15(23)6-10-20-18-13-16(14-4-8-19-9-5-14)22-17-7-11-21-24(17)18/h4-5,7-9,11,13,15,20H,2-3,6,10,12H2,1H3
• InChIKey: MYAYCZSDOMDSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-(4-pyridinyl)pyrazolo[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): -1.8041627
• LogD (pH = 7.4): -0.46558952
• Log P: 1.5746138
• 摩尔折射率: 105.9237 cm^3
• 极化性: 37.28364 Å^3
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.07
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 5