3-ethyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 316296
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1(c(nc2c1ncc(C(=O)N1CC=C(CC1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C15H19N5O/c1-3-20-13-12(18-15(20)16)8-11(9-17-13)14(21)19-6-4-10(2)5-7-19/h4,8-9H,3,5-7H2,1-2H3,(H2,16,18)
• InChIKey: ZEFXKSWOOJASBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.995208
• LogD (pH = 7.4): 1.030339
• Log P: 1.0308074
• 摩尔折射率: 82.8416 cm^3
• 极化性: 30.7427 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.41
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2