4-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 391904
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n12c(nnc1CCN(c1nc(nc(c1)C(C)C)N)CC2)c1ccccc1
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C19H23N7/c1-13(2)15-12-17(22-19(20)21-15)25-9-8-16-23-24-18(26(16)11-10-25)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H2,20,21,22)
• InChIKey: UTSCTWWPGWBJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrimidin-2-amine
• 别名: 4-isopropyl-6-(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.969673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2637726
• LogD (pH = 7.4): 2.5546172
• Log P: 3.0096412
• 摩尔折射率: 115.743 cm^3
• 极化性: 38.533127 Å^3
• 极化表面积: 85.75 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: 2.74
• LOG S: -4.44
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 3