3-ethyl-6-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 760394
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCc3n(c(nn3)C)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCn2c(CC1)nnc2C
• InChI: InChI=1S/C16H20N8O/c1-3-23-14-12(19-16(23)17)8-11(9-18-14)15(25)22-5-4-13-21-20-10(2)24(13)7-6-22/h8-9H,3-7H2,1-2H3,(H2,17,19)
• InChIKey: YFHFQFQLJMXBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-[(3-methyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7622386
• LogD (pH = 7.4): -0.7264363
• Log P: -0.7259594
• 摩尔折射率: 94.6334 cm^3
• 极化性: 34.6353 Å^3
• 极化表面积: 107.75 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: 5
• 质子供体: 1
• Log P: -1.73
• LOG S: -3.04
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 2