[4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)morpholin-2-yl]methanamine

• ChemBase编号: 603811
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(cnn1cc(cn2)CN1CC(OCC1)CN)c1ccccc1
• Canonical SMILES: NCC1OCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C18H21N5O/c19-8-16-13-22(6-7-24-16)11-14-9-20-18-17(10-21-23(18)12-14)15-4-2-1-3-5-15/h1-5,9-10,12,16H,6-8,11,13,19H2
• InChIKey: NPVPGPSTYIENEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)morpholin-2-yl]methanamine
• IUPAC传统名: [4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)morpholin-2-yl]methanamine
• 别名: ({4-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]morpholin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9293805
• LogD (pH = 7.4): -0.72339994
• Log P: 1.2858776
• 摩尔折射率: 104.147 cm^3
• 极化性: 37.421413 Å^3
• 极化表面积: 68.68 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: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -0.19
• 极化表面积: 68.68 Å^2
• 可自由旋转的化学键: 4