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

• ChemBase编号: 784243
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c12c(cnn1cc(cn2)CN1CC(CC1)N(C)C)c1ccccc1
• Canonical SMILES: CN(C1CCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C19H23N5/c1-22(2)17-8-9-23(14-17)12-15-10-20-19-18(11-21-24(19)13-15)16-6-4-3-5-7-16/h3-7,10-11,13,17H,8-9,12,14H2,1-2H3
• InChIKey: JWBNBBDQOQUHCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2360561
• LogD (pH = 7.4): 0.12379282
• Log P: 2.208441
• 摩尔折射率: 108.0382 cm^3
• 极化性: 38.609863 Å^3
• 极化表面积: 36.67 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: 0
• Log P: 0.54
• LOG S: -1.0
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4