({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 416177
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12n(ncc1CN(Cc1ncccc1)CC1OCCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H25N5O/c1-15-10-16(2)25-20(23-15)17(11-22-25)12-24(14-19-7-5-9-26-19)13-18-6-3-4-8-21-18/h3-4,6,8,10-11,19H,5,7,9,12-14H2,1-2H3
• InChIKey: TVVCEFAPWQPJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.048153
• LogD (pH = 7.4): 1.8971032
• Log P: 1.9321625
• 摩尔折射率: 112.2457 cm^3
• 极化性: 38.98298 Å^3
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -0.72
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 6