2-amino-3-ethyl-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 465888
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1onc(c1)CC)C)c2)N)CC
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1cnc2c(c1)nc(n2CC)N)C
• InChI: InChI=1S/C16H20N6O2/c1-4-11-7-12(24-20-11)9-21(3)15(23)10-6-13-14(18-8-10)22(5-2)16(17)19-13/h6-8H,4-5,9H2,1-3H3,(H2,17,19)
• InChIKey: ZKUINPNVICIIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-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): 0.94841397
• LogD (pH = 7.4): 0.9835514
• Log P: 0.98401976
• 摩尔折射率: 90.6055 cm^3
• 极化性: 33.561035 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.1
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 5