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

• ChemBase编号: 778000
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(c2c(onc2C)ncn1)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: Cc1noc2c1c(ncn2)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H27N5O/c1-13-16-17(19-12-20-18(16)24-22-13)21-15-8-5-9-23(11-15)10-14-6-3-2-4-7-14/h12,14-15H,2-11H2,1H3,(H,19,20,21)
• InChIKey: LCDBRHMDYZDYAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.240805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79519236
• LogD (pH = 7.4): 0.46671668
• Log P: 2.597719
• 摩尔折射率: 96.5187 cm^3
• 极化性: 36.45515 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.5
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4