3,6-dimethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 409320
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12c(c(nc(n1)C)NCC1(N3CCOCC3)CCCCC1)c(no2)C
• Canonical SMILES: Cc1nc(NCC2(CCCCC2)N2CCOCC2)c2c(n1)onc2C
• InChI: InChI=1S/C18H27N5O2/c1-13-15-16(20-14(2)21-17(15)25-22-13)19-12-18(6-4-3-5-7-18)23-8-10-24-11-9-23/h3-12H2,1-2H3,(H,19,20,21)
• InChIKey: VDPDRRPQPXQTBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.882248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.058062036
• LogD (pH = 7.4): 1.6306529
• Log P: 2.0607774
• 摩尔折射率: 98.1652 cm^3
• 极化性: 37.08013 Å^3
• 极化表面积: 76.31 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.84
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 4