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

• ChemBase编号: 537335
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n12c(nnc1CCCCC2)CNc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(NCc2nnc3n2CCCCC3)nc(c1)C
• InChI: InChI=1S/C14H20N6/c1-10-8-11(2)17-14(16-10)15-9-13-19-18-12-6-4-3-5-7-20(12)13/h8H,3-7,9H2,1-2H3,(H,15,16,17)
• InChIKey: KIAXTGWDRUXKNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.681372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49714264
• LogD (pH = 7.4): 0.6434068
• Log P: 0.64563894
• 摩尔折射率: 80.5904 cm^3
• 极化性: 28.906595 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.02
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3