N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 481391
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1oc(c(c1C)CCCNc1nc(c2cnccc2)ccn1)C
• Canonical SMILES: Cc1onc(c1CCCNc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H19N5O/c1-12-15(13(2)23-22-12)6-4-9-19-17-20-10-7-16(21-17)14-5-3-8-18-11-14/h3,5,7-8,10-11H,4,6,9H2,1-2H3,(H,19,20,21)
• InChIKey: BZVSMYNDOHEVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.763012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1429567
• LogD (pH = 7.4): 2.1695342
• Log P: 2.1698828
• 摩尔折射率: 90.6212 cm^3
• 极化性: 34.279514 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.09
• LOG S: -4.03
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6