5-({2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}methyl)-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 411172
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(noc(c1)C(C)C)C1N(Cc2cnc(nc2)c2ncccc2)CCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C20H23N5O/c1-14(2)19-10-17(24-26-19)18-7-5-9-25(18)13-15-11-22-20(23-12-15)16-6-3-4-8-21-16/h3-4,6,8,10-12,14,18H,5,7,9,13H2,1-2H3
• InChIKey: ZTMYZDQEUMRWPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}methyl)-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-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): 2.186997
• LogD (pH = 7.4): 3.3329904
• Log P: 3.4119675
• 摩尔折射率: 111.1112 cm^3
• 极化性: 38.949127 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.31
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5