3,6-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 687177
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c12c(c(nc(n1)C)NCc1n3c(nn1)CCCCC3)c(no2)C
• Canonical SMILES: Cc1nc(NCc2nnc3n2CCCCC3)c2c(n1)onc2C
• InChI: InChI=1S/C15H19N7O/c1-9-13-14(17-10(2)18-15(13)23-21-9)16-8-12-20-19-11-6-4-3-5-7-22(11)12/h3-8H2,1-2H3,(H,16,17,18)
• InChIKey: NCKYMBULAJWTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.798593
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9700494
• LogD (pH = 7.4): 0.9705757
• Log P: 0.97058237
• 摩尔折射率: 88.7131 cm^3
• 极化性: 31.78611 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -3.63
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 3