6-(propan-2-yloxy)-N4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-2,4-diamine

• ChemBase编号: 484488
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n12c(nnc1CCCCC2)CNc1nc(nc(c1)OC(C)C)N
• Canonical SMILES: CC(Oc1cc(NCc2nnc3n2CCCCC3)nc(n1)N)C
• InChI: InChI=1S/C15H23N7O/c1-10(2)23-14-8-11(18-15(16)19-14)17-9-13-21-20-12-6-4-3-5-7-22(12)13/h8,10H,3-7,9H2,1-2H3,(H3,16,17,18,19)
• InChIKey: SKBYBOMMAOCCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yloxy)-N4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropoxy-N4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-2,4-diamine
• 别名: 6-isopropoxy-N~4~-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.123245
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.026810635
• LogD (pH = 7.4): 1.2354256
• Log P: 1.3585994
• 摩尔折射率: 92.3654 cm^3
• 极化性: 32.74722 Å^3
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.02
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 5