N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 395316
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c2c(onc2C)ncn1)NC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: Cc1noc2c1c(ncn2)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C17H21N5O/c1-11-14-15(19-10-20-16(14)23-22-11)21-13(8-17(2,3)4)12-6-5-7-18-9-12/h5-7,9-10,13H,8H2,1-4H3,(H,19,20,21)
• InChIKey: ONKFSKGMUAIGNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.443962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4035385
• LogD (pH = 7.4): 2.4757473
• Log P: 2.4767597
• 摩尔折射率: 90.5666 cm^3
• 极化性: 34.0277 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.55
• LOG S: -3.03
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5