5-[(3-methoxypyrrolidin-1-yl)methyl]-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 710134
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(ncc(CN2CC(CC2)OC)cn1)c1ncccc1
• Canonical SMILES: COC1CCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C15H18N4O/c1-20-13-5-7-19(11-13)10-12-8-17-15(18-9-12)14-4-2-3-6-16-14/h2-4,6,8-9,13H,5,7,10-11H2,1H3
• InChIKey: QOZCLHBMTWIPRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxypyrrolidin-1-yl)methyl]-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-[(3-methoxypyrrolidin-1-yl)methyl]-2-(pyridin-2-yl)pyrimidine
• 别名: 5-[(3-methoxypyrrolidin-1-yl)methyl]-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2128941
• LogD (pH = 7.4): 0.56943977
• Log P: 1.3245635
• 摩尔折射率: 87.7573 cm^3
• 极化性: 30.465193 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 0.33
• LOG S: -0.45
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4