3-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 456107
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c12c(onc2C)ncnc1NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1nc(CCNc2ncnc3c2c(C)no3)nc2c1CCC2
• InChI: InChI=1S/C16H18N6O/c1-9-11-4-3-5-12(11)21-13(20-9)6-7-17-15-14-10(2)22-23-16(14)19-8-18-15/h8H,3-7H2,1-2H3,(H,17,18,19)
• InChIKey: KADABVGQAIDRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.315708
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7827463
• LogD (pH = 7.4): 1.7918022
• Log P: 1.7919183
• 摩尔折射率: 88.0793 cm^3
• 极化性: 32.124508 Å^3
• 极化表面积: 89.62 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: 1.72
• LOG S: -4.04
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4