N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 597096
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n12c(nc(cc1NCC1CN(Cc3occc3)CCC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCC1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C19H25N5O/c1-14-9-18(24-19(21-14)10-15(2)22-24)20-11-16-5-3-7-23(12-16)13-17-6-4-8-25-17/h4,6,8-10,16,20H,3,5,7,11-13H2,1-2H3
• InChIKey: PEGWQQXXZJENAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[1-(2-furylmethyl)-3-piperidinyl]methyl}-2,5-dimethylpyrazolo[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): -1.0719464
• LogD (pH = 7.4): 0.6820903
• Log P: 1.7914654
• 摩尔折射率: 109.5775 cm^3
• 极化性: 37.19126 Å^3
• 极化表面积: 58.6 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: 2.9
• LOG S: -3.14
• 极化表面积: 58.6 Å^2
• 可自由旋转的化学键: 5