3-ethyl-6-[3-(morpholin-4-yl)azetidine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 378221
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(c(nc2c1ncc(C(=O)N1CC(C1)N1CCOCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C16H22N6O2/c1-2-22-14-13(19-16(22)17)7-11(8-18-14)15(23)21-9-12(10-21)20-3-5-24-6-4-20/h7-8,12H,2-6,9-10H2,1H3,(H2,17,19)
• InChIKey: CKMJVPNNDZRYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[3-(morpholin-4-yl)azetidine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[3-(morpholin-4-yl)azetidine-1-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-[(3-morpholin-4-ylazetidin-1-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): -0.3974902
• LogD (pH = 7.4): -0.17211887
• Log P: -0.16851968
• 摩尔折射率: 90.2498 cm^3
• 极化性: 34.342136 Å^3
• 极化表面积: 89.51 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: -1.76
• LOG S: -1.85
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 3