4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-(pyridin-3-yl)morpholine

• ChemBase编号: 446290
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12n(ncc1CN1CC(c3cnccc3)OCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C18H21N5O/c1-13-8-14(2)23-18(21-13)16(10-20-23)11-22-6-7-24-17(12-22)15-4-3-5-19-9-15/h3-5,8-10,17H,6-7,11-12H2,1-2H3
• InChIKey: MZFGCFMRYCGJJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-(pyridin-3-yl)morpholine
• 别名: 5,7-dimethyl-3-[(2-pyridin-3-ylmorpholin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53763014
• LogD (pH = 7.4): 1.2498279
• Log P: 1.2733682
• 摩尔折射率: 103.2579 cm^3
• 极化性: 35.296837 Å^3
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: 0.16
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 3