2-amino-N-cyclopentyl-N-[2-(dimethylamino)ethyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 646265
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(c(nc2c1ncc(C(=O)N(CCN(C)C)C1CCCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(C1CCCC1)CCN(C)C
• InChI: InChI=1S/C18H28N6O/c1-4-23-16-15(21-18(23)19)11-13(12-20-16)17(25)24(10-9-22(2)3)14-7-5-6-8-14/h11-12,14H,4-10H2,1-3H3,(H2,19,21)
• InChIKey: ACTVUOLOUNVMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-cyclopentyl-N-[2-(dimethylamino)ethyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-cyclopentyl-N-[2-(dimethylamino)ethyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-cyclopentyl-N-[2-(dimethylamino)ethyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3730808
• LogD (pH = 7.4): 0.41750336
• Log P: 1.5164405
• 摩尔折射率: 99.8873 cm^3
• 极化性: 38.033585 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.65
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6