N-cyclohexyl-N-methyl-3-[({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]pyridin-2-amine

• ChemBase编号: 621709
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(N(C2CCCCC2)C)c(CNc2c3c(onc3C)ncn2)cccn1
• Canonical SMILES: CN(c1ncccc1CNc1ncnc2c1c(C)no2)C1CCCCC1
• InChI: InChI=1S/C19H24N6O/c1-13-16-17(22-12-23-19(16)26-24-13)21-11-14-7-6-10-20-18(14)25(2)15-8-4-3-5-9-15/h6-7,10,12,15H,3-5,8-9,11H2,1-2H3,(H,21,22,23)
• InChIKey: WYCFEIVQSRZUCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.028248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3050184
• LogD (pH = 7.4): 2.9833112
• Log P: 3.0077991
• 摩尔折射率: 103.7554 cm^3
• 极化性: 38.125237 Å^3
• 极化表面积: 79.97 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: 3.19
• LOG S: -4.49
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5