3-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 480352
• 分子式: C12H13N7O
• 平均质量: 271.27792
• 单一同位素质量: 271.11815807
• SMILES: n12c(nnc1CCC2)CNc1c2c(onc2C)ncn1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1nnc2n1CCC2
• InChI: InChI=1S/C12H13N7O/c1-7-10-11(14-6-15-12(10)20-18-7)13-5-9-17-16-8-3-2-4-19(8)9/h6H,2-5H2,1H3,(H,13,14,15)
• InChIKey: VVBNUBDPMONCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.6126995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7130841
• LogD (pH = 7.4): -0.7083721
• Log P: -0.70831174
• 摩尔折射率: 74.8867 cm^3
• 极化性: 26.371424 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: -0.59
• LOG S: -2.02
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 3