N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 786288
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C18H21N5O2/c1-13-9-19-17-14(10-21-23(17)12-13)18(24)20-11-15(16-5-4-8-25-16)22-6-2-3-7-22/h4-5,8-10,12,15H,2-3,6-7,11H2,1H3,(H,20,24)
• InChIKey: MVEQHFZZLBNNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.803379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7219189
• LogD (pH = 7.4): 0.99750876
• Log P: 1.5096391
• 摩尔折射率: 105.0237 cm^3
• 极化性: 35.318134 Å^3
• 极化表面积: 75.67 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.85
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 5