[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]methanamine

• ChemBase编号: 717313
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c12c(cnn1cc(cn2)CN1CC(CC1)CN)c1ccccc1
• Canonical SMILES: NCC1CCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C18H21N5/c19-8-14-6-7-22(11-14)12-15-9-20-18-17(10-21-23(18)13-15)16-4-2-1-3-5-16/h1-5,9-10,13-14H,6-8,11-12,19H2
• InChIKey: JPAAAZSWMDJASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]methanamine
• IUPAC传统名: [1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]methanamine
• 别名: ({1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6298387
• LogD (pH = 7.4): -1.5176386
• Log P: 1.5103613
• 摩尔折射率: 102.9525 cm^3
• 极化性: 36.7632 Å^3
• 极化表面积: 59.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -0.68
• 极化表面积: 59.45 Å^2
• 可自由旋转的化学键: 4