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

• ChemBase编号: 714291
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12c(nnc1CCN(c1nc(c3c(O)cccc3)nc(c1)C)CC2)C(C)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C20H24N6O/c1-13(2)20-24-23-17-8-9-25(10-11-26(17)20)18-12-14(3)21-19(22-18)15-6-4-5-7-16(15)27/h4-7,12-13,27H,8-11H2,1-3H3
• InChIKey: YDKCBQREJMEARA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.346223
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1460927
• LogD (pH = 7.4): 3.0838745
• Log P: 3.295845
• 摩尔折射率: 117.8277 cm^3
• 极化性: 39.77273 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.31
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3