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

• ChemBase编号: 641162
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n12c(nnc1CCN(c1nc(nc3c1CCCC3)N)CC2)C(C)C
• Canonical SMILES: Nc1nc2CCCCc2c(n1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C17H25N7/c1-11(2)15-22-21-14-7-8-23(9-10-24(14)15)16-12-5-3-4-6-13(12)19-17(18)20-16/h11H,3-10H2,1-2H3,(H2,18,19,20)
• InChIKey: URYZXGWBLHNWOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.691721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6210872
• LogD (pH = 7.4): 1.9448496
• Log P: 2.3027356
• 摩尔折射率: 97.549 cm^3
• 极化性: 34.76548 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.46
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 2