4-amino-2-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine-5-carbonitrile

• ChemBase编号: 652394
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: n12c(nnc1CCN(c1nc(c(C#N)cn1)N)CC2)C1OCCC1
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C15H18N8O/c16-8-10-9-18-15(19-13(10)17)22-4-3-12-20-21-14(23(12)6-5-22)11-2-1-7-24-11/h9,11H,1-7H2,(H2,17,18,19)
• InChIKey: KEUNUJSRIGKLGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine-5-carbonitrile
• 别名: 4-amino-2-[3-(tetrahydrofuran-2-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.593597
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.02923297
• LogD (pH = 7.4): 0.032727066
• Log P: 0.03277179
• 摩尔折射率: 90.7505 cm^3
• 极化性: 32.071953 Å^3
• 极化表面积: 118.77 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.79
• 极化表面积: 118.77 Å^2
• 可自由旋转的化学键: 2