N,6-dimethyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 689058
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(nc(cc1N(Cc1noc(c1)C(C)C)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C18H21N5O/c1-12(2)16-9-15(22-24-16)11-23(4)17-8-13(3)20-18(21-17)14-6-5-7-19-10-14/h5-10,12H,11H2,1-4H3
• InChIKey: YXOIFXRKPCECSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1211443
• LogD (pH = 7.4): 3.5627065
• Log P: 3.5725956
• 摩尔折射率: 104.9878 cm^3
• 极化性: 35.51916 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: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.92
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5