N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 672894
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H21N5O2/c1-13-16(10-19-17-4-6-21-23(13)17)18(24)20-9-14-5-7-22(11-14)12-15-3-2-8-25-15/h2-4,6,8,10,14H,5,7,9,11-12H2,1H3,(H,20,24)
• InChIKey: OBJURAFXAVDMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.711654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.016531
• LogD (pH = 7.4): -0.25426123
• Log P: 0.795965
• 摩尔折射率: 105.4712 cm^3
• 极化性: 35.312916 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: 0.86
• LOG S: -2.41
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 5