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

• ChemBase编号: 479888
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n12c(nnc1CCc1ccccc1)CCN(c1nc(nc(c1)OC)N)CC2
• Canonical SMILES: COc1cc(nc(n1)N)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H23N7O/c1-27-18-13-17(21-19(20)22-18)25-10-9-16-24-23-15(26(16)12-11-25)8-7-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H2,20,21,22)
• InChIKey: IJAKVAWBNJVVMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidin-2-amine
• 别名: 4-methoxy-6-[3-(2-phenylethyl)-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: 16.35291
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1358906
• LogD (pH = 7.4): 2.3321707
• Log P: 2.448738
• 摩尔折射率: 107.3888 cm^3
• 极化性: 38.47986 Å^3
• 极化表面积: 94.98 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: 1
• Log P: 2.21
• LOG S: -3.75
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 5