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

• ChemBase编号: 696184
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc(cc(n1)C)C1CCC1)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C19H21N5O/c1-13-10-17(14-6-5-7-14)22-19(21-13)24(2)12-15-11-18(23-25-15)16-8-3-4-9-20-16/h3-4,8-11,14H,5-7,12H2,1-2H3
• InChIKey: CCMUZORBHLWARX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4794376
• LogD (pH = 7.4): 3.5332122
• Log P: 3.533944
• 摩尔折射率: 96.4475 cm^3
• 极化性: 37.321712 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: 2.82
• LOG S: -4.05
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5